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

C25H31ClF5N3O6S — CID 146287600

IUPAC4-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
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[C@H](S(C)(=O)=O)C[C@@H]2O)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H31ClF5N3O6S/c1-4-34-21(16-6-5-14(9-13(2)25(29,30)31)10-17(16)40-23(27)28)19(26)20(33-34)22(36)32-12-24(37)8-7-15(11-18(24)35)41(3,38)39/h5-6,10,13,15,18,23,35,37H,4,7-9,11-12H2,1-3H3,(H,32,36)/t13-,15+,18+,24+/m1/s1
InChIKeyXPUFIQJRNSZGOJ-CPIZZJQMSA-N
MW632.05 g/mol
LogP3.98
Rot. Bonds10

About 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

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 (PubChem CID 146287600) has the molecular formula C25H31ClF5N3O6S and a molecular weight of 632.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146287600
Molecular FormulaC25H31ClF5N3O6S
Molecular Weight632.05 g/mol
Exact Mass631.15
IUPAC Name4-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
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[C@H](S(C)(=O)=O)C[C@@H]2O)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H31ClF5N3O6S/c1-4-34-21(16-6-5-14(9-13(2)25(29,30)31)10-17(16)40-23(27)28)19(26)20(33-34)22(36)32-12-24(37)8-7-15(11-18(24)35)41(3,38)39/h5-6,10,13,15,18,23,35,37H,4,7-9,11-12H2,1-3H3,(H,32,36)/t13-,15+,18+,24+/m1/s1
InChIKeyXPUFIQJRNSZGOJ-CPIZZJQMSA-N
XLogP3.98
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.05
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(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-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(4-sulfamoylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287639
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
4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287583
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-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158708473
4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287576
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
CID 158708472
N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide
CID 153296254
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
CID 153296117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](S(C)(=O)=O)C[C@@H]2O)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 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?
The InChIKey is XPUFIQJRNSZGOJ-CPIZZJQMSA-N. The full InChI is InChI=1S/C25H31ClF5N3O6S/c1-4-34-21(16-6-5-14(9-13(2)25(29,30)31)10-17(16)40-23(27)28)19(26)20(33-34)22(36)32-12-24(37)8-7-15(11-18(24)35)41(3,38)39/h5-6,10,13,15,18,23,35,37H,4,7-9,11-12H2,1-3H3,(H,32,36)/t13-,15+,18+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 632.05 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146287600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).