trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide

C31H34FN5O3S — CID 118308957

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308957) has the molecular formula C31H34FN5O3S and a molecular weight of 575.71 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118308957
• Molecular Formula: C31H34FN5O3S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.24
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C31H34FN5O3S/c1-21-28(22-6-10-24(11-7-22)36-16-18-41(39,40)19-17-36)29(35-37(21)25-12-8-23(32)9-13-25)26-4-2-3-5-27(26)30(38)34-31(20-33)14-15-31/h6-13,26-27H,2-5,14-19H2,1H3,(H,34,38)/t26-,27-/m1/s1
• InChIKey: JWLMCIFJHBGHHY-KAYWLYCHSA-N
• XLogP: 4.67
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308957) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is Cc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cc1.

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

The InChIKey is JWLMCIFJHBGHHY-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H34FN5O3S/c1-21-28(22-6-10-24(11-7-22)36-16-18-41(39,40)19-17-36)29(35-37(21)25-12-8-23(32)9-13-25)26-4-2-3-5-27(26)30(38)34-31(20-33)14-15-31/h6-13,26-27H,2-5,14-19H2,1H3,(H,34,38)/t26-,27-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 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-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).