4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H32ClF5N4O5S — CID 146285810

About 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146285810) has the molecular formula C25H32ClF5N4O5S and a molecular weight of 631.06 g/mol. Its IUPAC name is 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146285810
• Molecular Formula: C25H32ClF5N4O5S
• Molecular Weight: 631.06 g/mol
• Exact Mass: 630.17
• IUPAC Name: 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C25H32ClF5N4O5S/c1-5-35-20(18-16(40-22(27)28)10-14(12-32-18)11-23(2,3)25(29,30)31)17(26)19(34-35)21(36)33-13-24(37)8-6-15(7-9-24)41(4,38)39/h10,12,15,22,37H,5-9,11,13H2,1-4H3,(H,33,36)
• InChIKey: SGBLLGSPPVUJMH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.06
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146285810) is 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is SGBLLGSPPVUJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF5N4O5S/c1-5-35-20(18-16(40-22(27)28)10-14(12-32-18)11-23(2,3)25(29,30)31)17(26)19(34-35)21(36)33-13-24(37)8-6-15(7-9-24)41(4,38)39/h10,12,15,22,37H,5-9,11,13H2,1-4H3,(H,33,36).

What are the key properties of 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 631.06 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146285810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).