Odanacatib
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
Molecular Identity
Odanacatib
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID: 10152654
2D Structure
Properties
C25H27F4N3O3S
Molecular Formula
525.60
Molecular Weight
g/mol
525.1709
Exact Mass
Da
4.1
XLogP
Drug-like (Lipinski: < 5)
107
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
934
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)FIsomeric SMILES
SMILES: CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)FSynonyms(20)
Odanacatib603139-19-1MK-0822MK0822N673F6W2VH(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamideL-1037536DTXSID40209075L-001037536(2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)pentanamideodanacatibum(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4-(4-methylsulfonylphenyl)phenyl)ethyl)amino)pentanamideRefChem:856152A10BH01DTXCID60131566
Data from PubChem (NCBI)
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