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

C30H34FN5O3S — CID 118308994

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308994) has the molecular formula C30H34FN5O3S and a molecular weight of 563.70 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)pyrazol-3-yl]cyclohexane-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)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118308994
• Molecular Formula: C30H34FN5O3S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C30H34FN5O3S/c31-22-7-11-24(12-8-22)36-19-27(21-5-9-23(10-6-21)35-15-17-40(38,39)18-16-35)28(34-36)25-3-1-2-4-26(25)29(37)33-30(20-32)13-14-30/h5-12,19,25-26,38-39H,1-4,13-18H2,(H,33,37)/t25-,26-/m1/s1
• InChIKey: JPWBHFDPTRNUEA-CLJLJLNGSA-N
• XLogP: 5.70
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.70
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-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-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)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308994) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-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)pyrazol-3-yl]cyclohexane-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)pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(F)cc3)cc2-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)pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is JPWBHFDPTRNUEA-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H34FN5O3S/c31-22-7-11-24(12-8-22)36-19-27(21-5-9-23(10-6-21)35-15-17-40(38,39)18-16-35)28(34-36)25-3-1-2-4-26(25)29(37)33-30(20-32)13-14-30/h5-12,19,25-26,38-39H,1-4,13-18H2,(H,33,37)/t25-,26-/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)pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 5.70, 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-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).