N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-({2,2,2-trifluoro-1-[4-(4-methanesulfonylphenyl)phenyl]ethyl}amino)pentanamide

• ChemBase ID: 128707
• Molecular Formular: C25H27F4N3O3S
• Molecular Mass: 525.5587928
• Monoisotopic Mass: 525.17092562
• SMILES: CC(C)(CC(C(=O)NC1(CC1)C#N)NC(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)C(F)(F)F)F
• Canonical SMILES: N#CC1(CC1)NC(=O)C(CC(F)(C)C)NC(C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)
• InChIKey: FWIVDMJALNEADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-({2,2,2-trifluoro-1-[4-(4-methanesulfonylphenyl)phenyl]ethyl}amino)pentanamide
• IUPAC Traditional name: odanacatib
• Synonyms: (2''S'')-''N''-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-{[(1''S'')-2,2,2-trifluoro-1-{4'-(methanesulfonyl)-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide; Odanacatib

Database IDs

• CAS Number: 603139-19-1
• PubChem SID: 162223013
• PubChem CID: 10152654; 57459022
• CHEMBL: 481611
• Unique Ingredient Identifier: N673F6W2VH
• Wikipedia Title: Odanacatib

CALCULATED PROPERTIES

• Acid pKa: 6.213193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2546234
• LogD (pH = 7.4): 2.5531569
• Log P: 3.32841
• Molar Refractivity: 126.9524 cm^3
• Polarizability: 50.124634 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: oral