4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid

C26H21F3N4O5S — CID 118413126

IUPAC4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(C3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C26H21F3N4O5S/c27-16-4-5-20(28)23(13-16)39(36,37)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-22(12-15)26(34)35)14-33(31-25)17-7-10-38-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2,(H,34,35)
InChIKeyLFQXTAZDHAOLMX-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.88
Rot. Bonds7

About 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid

4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 118413126) has the molecular formula C26H21F3N4O5S and a molecular weight of 558.54 g/mol. Its IUPAC name is 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID118413126
Molecular FormulaC26H21F3N4O5S
Molecular Weight558.54 g/mol
Exact Mass558.12
IUPAC Name4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(C3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C26H21F3N4O5S/c27-16-4-5-20(28)23(13-16)39(36,37)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-22(12-15)26(34)35)14-33(31-25)17-7-10-38-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2,(H,34,35)
InChIKeyLFQXTAZDHAOLMX-UHFFFAOYSA-N
XLogP4.88
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-N-[2-fluoro-3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]benzenesulfonamide
CID 86693825
2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
CID 66729459
N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 56653051
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622212
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 66729660
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543700
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345872
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622365
1-[2-[(2,5-difluorophenyl)sulfonylamino]phenyl]pyrazole-3-carboxylic acid
CID 71875086
N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 44622209
N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58345923

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid (CID 118413126) is 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2cn(C3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1.
What is the InChIKey of 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is LFQXTAZDHAOLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5S/c27-16-4-5-20(28)23(13-16)39(36,37)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-22(12-15)26(34)35)14-33(31-25)17-7-10-38-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2,(H,34,35).
What are the key properties of 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 558.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118413126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).