trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C31H35F2N5O4S — CID 118309493

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309493) has the molecular formula C31H35F2N5O4S and a molecular weight of 611.72 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309493
• Molecular Formula: C31H35F2N5O4S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(OC(F)F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C31H35F2N5O4S/c32-30(33)42-24-11-9-23(10-12-24)38-19-27(21-5-7-22(8-6-21)37-15-17-43(40,41)18-16-37)28(36-38)25-3-1-2-4-26(25)29(39)35-31(20-34)13-14-31/h5-12,19,25-26,30,40-41H,1-4,13-18H2,(H,35,39)/t25-,26-/m1/s1
• InChIKey: DCFISLRDXQFGLG-CLJLJLNGSA-N
• XLogP: 6.16
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309493) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(OC(F)F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.

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

The InChIKey is DCFISLRDXQFGLG-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H35F2N5O4S/c32-30(33)42-24-11-9-23(10-12-24)38-19-27(21-5-7-22(8-6-21)37-15-17-43(40,41)18-16-37)28(36-38)25-3-1-2-4-26(25)29(39)35-31(20-34)13-14-31/h5-12,19,25-26,30,40-41H,1-4,13-18H2,(H,35,39)/t25-,26-/m1/s1.

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).