6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate

C19H13ClF2N2O4 — CID 158481127

IUPAC6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1.O=C(O)c1ccc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C12H7F2NO2.C7H6ClNO2/c13-8-2-1-3-9(14)11(8)10-5-4-7(6-15-10)12(16)17;1-11-7(10)5-2-3-6(8)9-4-5/h1-6H,(H,16,17);2-4H,1H3
InChIKeyHHNNJARTZVPWLF-UHFFFAOYSA-N
MW406.77 g/mol
LogP4.25
Rot. Bonds3

About 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate

6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate (PubChem CID 158481127) has the molecular formula C19H13ClF2N2O4 and a molecular weight of 406.77 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate
PubChem CID158481127
Molecular FormulaC19H13ClF2N2O4
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1.O=C(O)c1ccc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C12H7F2NO2.C7H6ClNO2/c13-8-2-1-3-9(14)11(8)10-5-4-7(6-15-10)12(16)17;1-11-7(10)5-2-3-6(8)9-4-5/h1-6H,(H,16,17);2-4H,1H3
InChIKeyHHNNJARTZVPWLF-UHFFFAOYSA-N
XLogP4.25
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
6-Phenylnicotinic acid
CID 120118
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
Ethyl 4-Chloroquinoline-3-carboxylate
CID 268963
6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 24823782
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
1-[[5-(2-Chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225075
1-[[6-(6-Chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225239
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Methyl 6-phenylnicotinate
CID 13129505

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate (CID 158481127) is 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1.O=C(O)c1ccc(-c2c(F)cccc2F)nc1.
What is the InChIKey of 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate?
The InChIKey is HHNNJARTZVPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO2.C7H6ClNO2/c13-8-2-1-3-9(14)11(8)10-5-4-7(6-15-10)12(16)17;1-11-7(10)5-2-3-6(8)9-4-5/h1-6H,(H,16,17);2-4H,1H3.
What are the key properties of 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate?
6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate has a molecular weight of 406.77 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 158481127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).