N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide

C24H26F4N4O3S — CID 57398260

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C24H26F4N4O3S/c1-14-20(22(33)29-15(2)23(3,4)5)21(32(30-14)18-10-8-17(25)9-11-18)31-36(34,35)19-12-6-16(7-13-19)24(26,27)28/h6-13,15,31H,1-5H3,(H,29,33)/t15-/m0/s1
InChIKeyUATKNSLTWCCYOI-HNNXBMFYSA-N
MW526.56 g/mol
LogP5.30
Rot. Bonds6

About N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide (PubChem CID 57398260) has the molecular formula C24H26F4N4O3S and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide
PubChem CID57398260
Molecular FormulaC24H26F4N4O3S
Molecular Weight526.56 g/mol
Exact Mass526.17
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C24H26F4N4O3S/c1-14-20(22(33)29-15(2)23(3,4)5)21(32(30-14)18-10-8-17(25)9-11-18)31-36(34,35)19-12-6-16(7-13-19)24(26,27)28/h6-13,15,31H,1-5H3,(H,29,33)/t15-/m0/s1
InChIKeyUATKNSLTWCCYOI-HNNXBMFYSA-N
XLogP5.30
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 56949822
5-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 54752118
1-cyclohexyl-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 57390867
3-methyl-N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392963
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxybutan-2-yl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 57394389
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-(pyridin-3-ylsulfonylamino)pyrazole-4-carboxamide
CID 57394708
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(thian-4-yl)pyrazole-4-carboxamide
CID 57396149
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 57396150
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-propan-2-ylpyrazole-4-carboxamide
CID 57396213
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-pentan-3-ylpyrazole-4-carboxamide
CID 57396214
N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57396468
5-(cyclohexylsulfonylamino)-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 57398259

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide (CID 57398260) is N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide?
The InChIKey is UATKNSLTWCCYOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F4N4O3S/c1-14-20(22(33)29-15(2)23(3,4)5)21(32(30-14)18-10-8-17(25)9-11-18)31-36(34,35)19-12-6-16(7-13-19)24(26,27)28/h6-13,15,31H,1-5H3,(H,29,33)/t15-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-4-carboxamide is sourced from PubChem (CID 57398260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).