4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H33ClF5N3O5S — CID 146287512

About 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287512) has the molecular formula C26H33ClF5N3O5S and a molecular weight of 630.08 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146287512
• Molecular Formula: C26H33ClF5N3O5S
• Molecular Weight: 630.08 g/mol
• Exact Mass: 629.17
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc([C@](C)(O)CCC(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C26H33ClF5N3O5S/c1-4-35-22(18-10-7-16(13-19(18)40-24(28)29)25(2,37)11-12-26(30,31)32)20(27)21(34-35)23(36)33-14-15-5-8-17(9-6-15)41(3,38)39/h7,10,13,15,17,24,37H,4-6,8-9,11-12,14H2,1-3H3,(H,33,36)/t15?,17?,25-/m1/s1
• InChIKey: KAMYWFCGRIVJEF-NJMNTPMDSA-N
• XLogP: 5.71
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.08
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287512) is 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc([C@](C)(O)CCC(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is KAMYWFCGRIVJEF-NJMNTPMDSA-N. The full InChI is InChI=1S/C26H33ClF5N3O5S/c1-4-35-22(18-10-7-16(13-19(18)40-24(28)29)25(2,37)11-12-26(30,31)32)20(27)21(34-35)23(36)33-14-15-5-8-17(9-6-15)41(3,38)39/h7,10,13,15,17,24,37H,4-6,8-9,11-12,14H2,1-3H3,(H,33,36)/t15?,17?,25-/m1/s1.

What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 630.08 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).