5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

C25H33F5N4O4S — CID 161100895

About 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (PubChem CID 161100895) has the molecular formula C25H33F5N4O4S and a molecular weight of 580.62 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• PubChem CID: 161100895
• Molecular Formula: C25H33F5N4O4S
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.21
• IUPAC Name: 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(C[C@@H](C)C(F)(F)F)cc1OC(F)F.O=S=O
• InChI: InChI=1S/C25H33F5N4O2.O2S/c1-5-34-22(16(4)21(33-34)23(35)32-12-17-8-6-14(2)7-9-17)19-13-31-18(10-15(3)25(28,29)30)11-20(19)36-24(26)27;1-3-2/h11,13-15,17,24H,5-10,12H2,1-4H3,(H,32,35);/t14?,15-,17?;/m1./s1
• InChIKey: UIKFTQOVPWZXCX-RJHZKTIQSA-N
• XLogP: 5.50
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The IUPAC name of 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (CID 161100895) is 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

What is the SMILES notation for 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The canonical SMILES for 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(C[C@@H](C)C(F)(F)F)cc1OC(F)F.O=S=O.

What is the InChIKey of 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The InChIKey is UIKFTQOVPWZXCX-RJHZKTIQSA-N. The full InChI is InChI=1S/C25H33F5N4O2.O2S/c1-5-34-22(16(4)21(33-34)23(35)32-12-17-8-6-14(2)7-9-17)19-13-31-18(10-15(3)25(28,29)30)11-20(19)36-24(26)27;1-3-2/h11,13-15,17,24H,5-10,12H2,1-4H3,(H,32,35);/t14?,15-,17?;/m1./s1.

What are the key properties of 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide has a molecular weight of 580.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethoxy)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is sourced from PubChem (CID 161100895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).