Metabolite M7-A (Odanacatib)

Name
M7-A (Odanacatib)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 539.55
Monoisotopic: 539.150190123
Chemical Formula
C25H25F4N3O4S
InChI Key
DJMACUHRDOYUAX-CJLMEKCWSA-N
InChI
InChI=1S/C25H25F4N3O4S/c1-23(26)13-19(21(33)31-24(14-30)11-12-24)32(22(23)34)20(25(27,28)29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)37(2,35)36/h3-10,19-20,22,34H,11-13H2,1-2H3,(H,31,33)/t19?,20-,22?,23?/m0/s1
IUPAC Name
N-(1-cyanocyclopropyl)-4-fluoro-5-hydroxy-4-methyl-1-[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]pyrrolidine-2-carboxamide
SMILES
CC1(F)CC(N([C@@H](C2=CC=C(C=C2)C2=CC=C(C=C2)S(C)(=O)=O)C(F)(F)F)C1O)C(=O)NC1(CC1)C#N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000090000-a2cf810b2989c2119638
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-0090080000-3ba37b2c7f90464f3f9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1010490000-6cb0dc343216775d50ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00g0-2391080000-6dc48fb866fe04e633ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-9173510000-7627fe214f3ca33545a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9630330000-566a21ca059698c463aa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-214.00468
predicted
DeepCCS 1.0 (2019)
[M+H]+216.05879
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.93784
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 mg/mLALOGPS
logP3.58ALOGPS
logP2.82Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.96Chemaxon
pKa (Strongest Basic)-0.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area110.5 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity126.56 m3·mol-1Chemaxon
Polarizability50.8 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon