trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

C31H34F3N5O4S — CID 118309344

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 118309344) has the molecular formula C31H34F3N5O4S and a molecular weight of 629.71 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 118309344
• Molecular Formula: C31H34F3N5O4S
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.23
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)c(CO)c2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C31H34F3N5O4S/c32-21-3-7-23(8-4-21)39-26(18-40)27(20-1-5-22(6-2-20)38-13-15-44(42,43)16-14-38)28(37-39)24-9-10-31(33,34)17-25(24)29(41)36-30(19-35)11-12-30/h1-8,24-25,40,42-43H,9-18H2,(H,36,41)/t24-,25-/m1/s1
• InChIKey: VSFRKGVGCOYKAK-JWQCQUIFSA-N
• XLogP: 5.43
• TPSA: 134.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 118309344) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)c(CO)c2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The InChIKey is VSFRKGVGCOYKAK-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H34F3N5O4S/c32-21-3-7-23(8-4-21)39-26(18-40)27(20-1-5-22(6-2-20)38-13-15-44(42,43)16-14-38)28(37-39)24-9-10-31(33,34)17-25(24)29(41)36-30(19-35)11-12-30/h1-8,24-25,40,42-43H,9-18H2,(H,36,41)/t24-,25-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).