1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C24H15F5N4O3S — CID 59726425

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)cn2)cc1
InChIInChI=1S/C24H15F5N4O3S/c1-37(35,36)18-6-4-17(5-7-18)33-13-15(11-31-33)22-9-20(24(27,28)29)19(10-30)23(34)32(22)12-14-2-3-16(25)8-21(14)26/h2-9,11,13H,12H2,1H3
InChIKeyHGAYYOMRSGIOCI-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.32
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726425) has the molecular formula C24H15F5N4O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726425
Molecular FormulaC24H15F5N4O3S
Molecular Weight534.47 g/mol
Exact Mass534.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)cn2)cc1
InChIInChI=1S/C24H15F5N4O3S/c1-37(35,36)18-6-4-17(5-7-18)33-13-15(11-31-33)22-9-20(24(27,28)29)19(10-30)23(34)32(22)12-14-2-3-16(25)8-21(14)26/h2-9,11,13H,12H2,1H3
InChIKeyHGAYYOMRSGIOCI-UHFFFAOYSA-N
XLogP4.32
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 9952009
US10617680, Example 284
CID 135355433
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737676
US10617680, Example 287
CID 135355185
4-(8-Cyano-9-(4-fluorophenyl)-1,4,4-trimethyl-7-oxo-4,5-dihydro-1h-pyrazolo[3,4-f]quinolin-6(7h)-yl)benzenesulfonamide
CID 129886325
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 71737687
N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737694
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]acetamide
CID 17816718
1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide
CID 21015298
1-(4-Methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
CID 23194773
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 23224453
5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 24830508

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726425) is 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)cn2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HGAYYOMRSGIOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N4O3S/c1-37(35,36)18-6-4-17(5-7-18)33-13-15(11-31-33)22-9-20(24(27,28)29)19(10-30)23(34)32(22)12-14-2-3-16(25)8-21(14)26/h2-9,11,13H,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 534.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).