1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

C32H36F3N5O4S — CID 140753974

About 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 140753974) has the molecular formula C32H36F3N5O4S and a molecular weight of 643.73 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 140753974
• Molecular Formula: C32H36F3N5O4S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.24
• IUPAC Name: 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: CC(C)[C@H](C#N)C1(C(N)=O)CC(F)(F)CCC1c1nn(-c2ccc(F)cc2)c(CO)c1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C32H36F3N5O4S/c1-20(2)26(17-36)32(30(37)42)19-31(34,35)12-11-25(32)29-28(27(18-41)40(38-29)24-9-5-22(33)6-10-24)21-3-7-23(8-4-21)39-13-15-45(43,44)16-14-39/h3-10,20,25-26,41H,11-16,18-19H2,1-2H3,(H2,37,42)/t25?,26-,32?/m0/s1
• InChIKey: UDUKKNHPHDVVGG-GLSDHEMCSA-N
• XLogP: 4.58
• TPSA: 142.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The IUPAC name of 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 140753974) is 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The canonical SMILES for 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is CC(C)[C@H](C#N)C1(C(N)=O)CC(F)(F)CCC1c1nn(-c2ccc(F)cc2)c(CO)c1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The InChIKey is UDUKKNHPHDVVGG-GLSDHEMCSA-N. The full InChI is InChI=1S/C32H36F3N5O4S/c1-20(2)26(17-36)32(30(37)42)19-31(34,35)12-11-25(32)29-28(27(18-41)40(38-29)24-9-5-22(33)6-10-24)21-3-7-23(8-4-21)39-13-15-45(43,44)16-14-39/h3-10,20,25-26,41H,11-16,18-19H2,1-2H3,(H2,37,42)/t25?,26-,32?/m0/s1.

What are the key properties of 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140753974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).