chempirical

Odanacatib

C25H27F4N3O3SCAS 603139-19-1525.56 g/mol

Open in Covalent MOL file
FNHSOOFFFONHN
Alkyl halideNitrileSecondary amineSulfone

Properties

Molecular formula
C25H27F4N3O3S
Molar mass
525.56 g/mol
Exact mass
525.1709 Da
Melting point
223–224 °C
logP
5.47Crippen estimate
Polar surface area
102.5 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
9
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
603139-19-1
SMILES
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(O)=NC1(C#N)CC1
InChIKey
FWIVDMJALNEADT-SFTDATJTSA-N
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)/t20-,21-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Pentanamide, N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4′-(methylsulfonyl)[1,1′-biphenyl]-4-yl]ethyl]amino]-, (2S)-
  • (2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4′-(methylsulfonyl)[1,1′-biphenyl]-4-yl]ethyl]amino]pentanamide
  • N1-[(1-Cyanocyclopropyl)-4-fluoro-N2-[(1S)-2,2,2-trifluoro-1-[4-methylsulfonyl]-1,1′-biphenyl-4-yl] ethyl]-L-leucinamide

Work with Odanacatib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Florfenicol73231-34-232 % similar Florfenicol76639-94-632 % similar Thiamphenicol15318-45-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook