4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide

C25H32ClF5N4O6S — CID 146285928

IUPAC4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)nc1OC(F)F
InChIInChI=1S/C25H32ClF5N4O6S/c1-5-35-19(15-7-6-13(33-21(15)41-22(27)28)11-23(2,3)25(29,30)31)17(26)18(34-35)20(37)32-12-24(38)9-8-14(10-16(24)36)42(4,39)40/h6-7,14,16,22,36,38H,5,8-12H2,1-4H3,(H,32,37)
InChIKeyIFGJFBMHQVYLGD-UHFFFAOYSA-N
MW647.06 g/mol
LogP3.77
Rot. Bonds10

About 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 146285928) has the molecular formula C25H32ClF5N4O6S and a molecular weight of 647.06 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
PubChem CID146285928
Molecular FormulaC25H32ClF5N4O6S
Molecular Weight647.06 g/mol
Exact Mass646.17
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)nc1OC(F)F
InChIInChI=1S/C25H32ClF5N4O6S/c1-5-35-19(15-7-6-13(33-21(15)41-22(27)28)11-23(2,3)25(29,30)31)17(26)18(34-35)20(37)32-12-24(38)9-8-14(10-16(24)36)42(4,39)40/h6-7,14,16,22,36,38H,5,8-12H2,1-4H3,(H,32,37)
InChIKeyIFGJFBMHQVYLGD-UHFFFAOYSA-N
XLogP3.77
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.06
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 146285954
4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 161375407
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287555
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
CID 146287494
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287600
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 153296146
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 159004151
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 162126713
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287265
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
N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 153296058
4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide (CID 146285928) is 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)nc1OC(F)F.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is IFGJFBMHQVYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF5N4O6S/c1-5-35-19(15-7-6-13(33-21(15)41-22(27)28)11-23(2,3)25(29,30)31)17(26)18(34-35)20(37)32-12-24(38)9-8-14(10-16(24)36)42(4,39)40/h6-7,14,16,22,36,38H,5,8-12H2,1-4H3,(H,32,37).
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 647.06 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146285928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).