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

C30H33F2N5O3S — CID 118309134

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309134) has the molecular formula C30H33F2N5O3S and a molecular weight of 581.69 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309134
• Molecular Formula: C30H33F2N5O3S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.23
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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(-c3cc(F)cc(F)c3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C30H33F2N5O3S/c31-21-15-22(32)17-24(16-21)37-18-27(20-5-7-23(8-6-20)36-11-13-41(39,40)14-12-36)28(35-37)25-3-1-2-4-26(25)29(38)34-30(19-33)9-10-30/h5-8,15-18,25-26,39-40H,1-4,9-14H2,(H,34,38)/t25-,26-/m1/s1
• InChIKey: JMEWQABARNOWKE-CLJLJLNGSA-N
• XLogP: 5.83
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309134) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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(-c3cc(F)cc(F)c3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.

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

The InChIKey is JMEWQABARNOWKE-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H33F2N5O3S/c31-21-15-22(32)17-24(16-21)37-18-27(20-5-7-23(8-6-20)36-11-13-41(39,40)14-12-36)28(35-37)25-3-1-2-4-26(25)29(38)34-30(19-33)9-10-30/h5-8,15-18,25-26,39-40H,1-4,9-14H2,(H,34,38)/t25-,26-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).