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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).