4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

C24H25F2N5O3S — CID 170648382

IUPAC4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(-c2ccc(F)cc2F)nn1C)C(C)(C)C
InChIInChI=1S/C24H25F2N5O3S/c1-14(24(2,3)4)28-23(32)22-21(30-35(33,34)17-9-6-15(13-27)7-10-17)20(29-31(22)5)18-11-8-16(25)12-19(18)26/h6-12,14,30H,1-5H3,(H,28,32)/t14-/m0/s1
InChIKeyXHVZGMSSGISZSD-AWEZNQCLSA-N
MW501.56 g/mol
LogP4.20
Rot. Bonds6

About 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 170648382) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID170648382
Molecular FormulaC24H25F2N5O3S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(-c2ccc(F)cc2F)nn1C)C(C)(C)C
InChIInChI=1S/C24H25F2N5O3S/c1-14(24(2,3)4)28-23(32)22-21(30-35(33,34)17-9-6-15(13-27)7-10-17)20(29-31(22)5)18-11-8-16(25)12-19(18)26/h6-12,14,30H,1-5H3,(H,28,32)/t14-/m0/s1
InChIKeyXHVZGMSSGISZSD-AWEZNQCLSA-N
XLogP4.20
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (CID 170648382) is 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(-c2ccc(F)cc2F)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is XHVZGMSSGISZSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-14(24(2,3)4)28-23(32)22-21(30-35(33,34)17-9-6-15(13-27)7-10-17)20(29-31(22)5)18-11-8-16(25)12-19(18)26/h6-12,14,30H,1-5H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).