CAS 603139-19-1|N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-({2,2,2-trifluoro-1-[4-(4-methanesulfonylphenyl)phenyl]ethyl}amino)pentanamide|odanacatib|(2''S'')-''N''-(1-cyanocyclopropyl)-4-fluoro-4-me...

General Information

Structure

Molecular Formula

C₂₅H₂₇F₄N₃O₃S

Molecular Mass

525.5587928

Exact Mass

525.17092562

Charge

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

Canonic Smiles

N#CC1(CC1)NC(=O)C(CC(F)(C)C)NC(C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C

Isomeric Smiles

CC(C)(CC(C(=O)NC1(CC1)C#N)NC(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)C(F)(F)F)F

Calculated Properties

JChem

Acid pKa

6.213193

H Acceptors

H Donor

LogD (pH = 5.5)

3.2546234

LogD (pH = 7.4)

2.5531569

Log P

3.32841

Molar Refractivity

126.9524

Polarizability

50.124634

Polar Surface Area

99.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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

Odanacatib(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

Names and Identifiers

Registration numbers

PubChem CID

1015265457459022

Unique Ingredient Identifier

CAS Number

CHEMBL

Wikipedia Title