4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C23H28ClF5N4O4S — CID 167159453

About 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 167159453) has the molecular formula C23H28ClF5N4O4S and a molecular weight of 587.01 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 167159453
• Molecular Formula: C23H28ClF5N4O4S
• Molecular Weight: 587.01 g/mol
• Exact Mass: 586.14
• IUPAC Name: 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C23H28ClF5N4O4S/c1-33-20(16-12-30-14(4-3-9-23(27,28)29)10-17(16)37-22(25)26)18(24)19(32-33)21(34)31-11-13-5-7-15(8-6-13)38(2,35)36/h10,12-13,15,22H,3-9,11H2,1-2H3,(H,31,34)
• InChIKey: COVNEWFAELMDQY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.01
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 167159453) is 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is Cn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is COVNEWFAELMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF5N4O4S/c1-33-20(16-12-30-14(4-3-9-23(27,28)29)10-17(16)37-22(25)26)18(24)19(32-33)21(34)31-11-13-5-7-15(8-6-13)38(2,35)36/h10,12-13,15,22H,3-9,11H2,1-2H3,(H,31,34).

What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 587.01 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167159453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).