4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid

C13H6F2N2O2S — CID 81294635

IUPAC4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1cc(F)c(Sc2ccnc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C13H6F2N2O2S/c14-9-3-7(6-16)4-10(15)12(9)20-8-1-2-17-11(5-8)13(18)19/h1-5H,(H,18,19)
InChIKeyITPQCQAXGNERKD-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.08
Rot. Bonds3

About 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid

4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 81294635) has the molecular formula C13H6F2N2O2S and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID81294635
Molecular FormulaC13H6F2N2O2S
Molecular Weight292.27 g/mol
Exact Mass292.01
IUPAC Name4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1cc(F)c(Sc2ccnc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C13H6F2N2O2S/c14-9-3-7(6-16)4-10(15)12(9)20-8-1-2-17-11(5-8)13(18)19/h1-5H,(H,18,19)
InChIKeyITPQCQAXGNERKD-UHFFFAOYSA-N
XLogP3.08
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-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-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid (CID 81294635) is 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid is N#Cc1cc(F)c(Sc2ccnc(C(=O)O)c2)c(F)c1.
What is the InChIKey of 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is ITPQCQAXGNERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N2O2S/c14-9-3-7(6-16)4-10(15)12(9)20-8-1-2-17-11(5-8)13(18)19/h1-5H,(H,18,19).
What are the key properties of 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 81294635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).