Letrozole

An orally administered third-generation aromatase inhibitor used primarily for the treatment of hormone receptor-positive breast cancer in postmenopausal women, including adjuvant and advanced disease settings. Letrozole competitively inhibits aromatase (CYP19A1), preventing the conversion of androgens into estrogens and markedly reducing circulating estrogen concentrations. This suppresses the growth of estrogen-dependent tumors. Letrozole is also used off-label for ovulation induction in selected patients with infertility. Important adverse effects include hot flashes, arthralgia, and loss of bone mineral density

CAS Number: 112809-51-5

Molecular Mass: 285.3 g/mol

Formula: C₁₇H₁₁N₅

Smiles: N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1

Synonymes:

Letrozole, letrozole, 112809-51-5, Femara, Letrozol, CGS 20267, CGS-20267, Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-, 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile, 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile, DTXSID4023202, CGS20267, NSC-759652, 7LKK855W8I, 4-[(4-CYANOPHENYL)(1H-1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE, CHEBI:6413, DTXCID503202, NSC719345, KISQALI FEMARA CO-PACK COMPONENT LETROZOLE, letrozolum, 4-((4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl)benzonitrile, 4-((4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl)benzonitrile, Letrozole Tablets, 4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile), RefChem:55460, L02BG04, 4,4'-(1H-1,2,4triazol-1-ylmethylene)dibenzonitrile, 675-034-8, 4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile, C17H11N5, 4,4'-(1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile, 1-[bis(4-cyanophenyl)methyl]-1,2,4-triazole, CHEMBL1444, MFCD00866241, NCGC00016973-01, Letoval, CAS-112809-51-5, SMR000466343, Femara (TN), LETRAZOLE, HSDB 7461, SR-01000759382, 4,4'-[(1H-1,2,4-Triazol-1-yl)methylene]dibenzonitrile, Letrozole (JAN/USP/INN), UNII-7LKK855W8I, 4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzonitrile, CCRIS 8822, Letrozole?, Letrozole CRS, FEM-345, Femara, Letrozole, Letrozole [USAN:USP:INN:BAN], Letrozole (Standard), 4,4'-(1h-1,2,4-triazol-1-ylmethylene) bis-benzonitrile, LETROZOLE [INN], LETROZOLE [JAN], LETROZOLE [MI], LETROZOLE [HSDB], LETROZOLE [USAN], Prestwick0_001025, Prestwick1_001025, Prestwick2_001025, Prestwick3_001025, Femara (TN) (Novartis), LETROZOLE [MART.], LETROZOLE [USP-RS], LETROZOLE [WHO-DD], SCHEMBL4331, 1-[Bis-(4-cyanophenyl)methyl]-1,2,4-triazole, BIDD:PXR0130, BSPBio_001209, MLS000759455, MLS001424038, MLS002584991, MLS006010040, BIDD:GT0015, Letrozole - Bio-X trade mark, SPBio_003070, BPBio1_001331, GTPL5209, orb1308084, LETROZOLE [EP IMPURITY], LETROZOLE [ORANGE BOOK], LETROZOLE [EP MONOGRAPH], Letrozole, >=98% (HPLC), BDBM13061, EX-A965, LETROZOLE [USP MONOGRAPH], GLXC-05072, HMS1571M11, HMS2051E08, HMS2089L22, HMS2098M11, HMS2233C23, HMS3369E11, HMS3393E08, HMS3651K05, HMS3715M11, HMS5079O19, Pharmakon1600-01502354, IVB71296, MSK10362, Tox21_110719, Tox21_303572, EBC-04408, HY-14248R, NSC759652, s1235, STL451047, AKOS005145822, AB07525, AC-1193, CCG-100849, CS-1776, DB01006, FL24873, KS-1269, NC00099, NSC 759652, NSC-719345, NCGC00016973-02, NCGC00016973-03, NCGC00016973-06, NCGC00257460-01, BL164620, HY-14248, 1-Bis(4-cyanophenyl)methyl-1,2,4-triazole, 4,2,4-Triazol-1-ylmethylene)dibenzonitrile, AB00514009, L0248, NS00000663, SW197294-4, C08163, D00964, EN300-264820, AB00514009-05, AB00514009-07, AB00514009-08, AB00514009-09, AB00514009_10, AB00514009_11, F036495, Q194974, W-60273, 4,4'-(1,2,4-Triazol-1-ylmethylene)dibenzonitrile, Q-201291, SR-01000759382-4, SR-01000759382-5, BRD-K88789588-001-03-2, BRD-K88789588-001-14-9, 4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile, F2173-0288, Z1741968261, 4,4'-((1H-1,2,4-Triazol-1-yl)-methylene)dibenzonitrile, 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bis[benzonitrile], Letrozole, European Pharmacopoeia (EP) Reference Standard, Letrozole, United States Pharmacopeia (USP) Reference Standard, TRANS-1-(4-BUTYL-CYCLOHEXYL)-4-ETHOXY-2,3-DIFLUORO-BENZENE, 4-[1-(4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE, Letrozole, Pharmaceutical Secondary Standard, Certified Reference Material, CGS 20267, Femara, Lerozole, Letrazole, 4,4'-((1H-1,2,4-triazol-1-yl)methylene)dibenzonitrile

Bioactivity: Potent, selective, nonsteroidal aromatase (CYP19A1) inhibitor; estrogen biosynthesis inhibitor; antineoplastic endocrine agent

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Propanol	283.15	-	1.355	[163]
1-Propanol	288.15	-	1.769	[163]
1-Propanol	293.15	-	2.29	[163]
1-Propanol	298.15	-	2.938	[163]
1-Propanol	303.15	-	3.739	[163]
1-Propanol	308.15	-	4.718	[163]
1-Propanol	313.15	-	5.912	[163]
1-Propanol	318.15	-	7.348	[163]
1-Propanol	323.15	-	9.077	[163]
Acetone	283.15	-	58.86	[163]
Acetone	288.15	-	66.64	[163]
Acetone	293.15	-	75.09	[163]
Acetone	298.15	-	84.43	[163]
Acetone	303.15	-	94.46	[163]
Acetone	308.15	-	105.3	[163]
Acetone	313.15	-	117.0	[163]
Acetone	318.15	-	129.6	[163]
Acetone	323.15	-	143.2	[163]
Acetonitrile	283.15	-	35.38	[163]
Acetonitrile	288.15	-	42.48	[163]
Acetonitrile	293.15	-	50.67	[163]
Acetonitrile	298.15	-	60.1	[163]
Acetonitrile	303.15	-	70.88	[163]
Acetonitrile	308.15	-	83.08	[163]
Acetonitrile	313.15	-	96.98	[163]
Acetonitrile	318.15	-	112.7	[163]
Acetonitrile	323.15	-	130.4	[163]
Ethanol	283.15	-	2.253	[163]
Ethanol	288.15	-	2.883	[163]
Ethanol	293.15	-	3.66	[163]
Ethanol	298.15	-	4.607	[163]
Ethanol	303.15	-	5.752	[163]
Ethanol	308.15	-	7.127	[163]
Ethanol	313.15	-	8.772	[163]
Ethanol	318.15	-	10.72	[163]
Ethanol	323.15	-	13.02	[163]
Ethyl acetate	283.15	-	15.65	[163]
Ethyl acetate	288.15	-	17.98	[163]
Ethyl acetate	293.15	-	20.56	[163]
Ethyl acetate	298.15	-	23.42	[163]
Ethyl acetate	303.15	-	26.54	[163]
Ethyl acetate	308.15	-	29.96	[163]
Ethyl acetate	313.15	-	33.66	[163]
Ethyl acetate	318.15	-	37.72	[163]
Ethyl acetate	323.15	-	42.08	[163]
Methanol	283.15	-	7.705	[163]
Methanol	288.15	-	9.435	[163]
Methanol	293.15	-	11.48	[163]
Methanol	298.15	-	13.88	[163]
Methanol	303.15	-	16.66	[163]
Methanol	308.15	-	19.88	[163]
Methanol	313.15	-	23.59	[163]
Methanol	318.15	-	27.83	[163]
Methanol	323.15	-	32.66	[163]
Methyl acetate	283.15	-	38.66	[163]
Methyl acetate	288.15	-	43.64	[163]
Methyl acetate	293.15	-	49.05	[163]
Methyl acetate	298.15	-	54.91	[163]
Methyl acetate	303.15	-	61.24	[163]
Methyl acetate	308.15	-	68.06	[163]
Methyl acetate	313.15	-	75.35	[163]
Methyl acetate	318.15	-	83.06	[163]
Methyl acetate	323.15	-	91.5	[163]
Tetrahydrofuran	283.15	-	59.33	[163]
Tetrahydrofuran	288.15	-	66.29	[163]
Tetrahydrofuran	293.15	-	73.75	[163]
Tetrahydrofuran	298.15	-	81.79	[163]
Tetrahydrofuran	303.15	-	90.38	[163]
Tetrahydrofuran	308.15	-	99.56	[163]
Tetrahydrofuran	313.15	-	109.4	[163]
Tetrahydrofuran	318.15	-	119.8	[163]
Tetrahydrofuran	323.15	-	130.8	[163]

Molecule 3D descriptors

Descriptor	Value
PMI1	1403.5637
PMI2	2806.3042
PMI3	3842.2806
NPR1	0.3653
NPR2	0.7304
RadiusOfGyration	3.7565
InertialShapeFactor	0.0005
Eccentricity	0.9309
Asphericity	0.2773
SpherocityIndex	0.2799
PBF	0.9635