3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid

C13H7Cl2FN2O3 — CID 60748759

IUPAC3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H7Cl2FN2O3/c14-7-2-4-10(15)18-11(7)12(19)17-9-5-6(13(20)21)1-3-8(9)16/h1-5H,(H,17,19)(H,20,21)
InChIKeyKVQMLWUQRNUSIZ-UHFFFAOYSA-N
MW329.11 g/mol
LogP3.48
Rot. Bonds3

About 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid

3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 60748759) has the molecular formula C13H7Cl2FN2O3 and a molecular weight of 329.11 g/mol. Its IUPAC name is 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID60748759
Molecular FormulaC13H7Cl2FN2O3
Molecular Weight329.11 g/mol
Exact Mass327.98
IUPAC Name3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H7Cl2FN2O3/c14-7-2-4-10(15)18-11(7)12(19)17-9-5-6(13(20)21)1-3-8(9)16/h1-5H,(H,17,19)(H,20,21)
InChIKeyKVQMLWUQRNUSIZ-UHFFFAOYSA-N
XLogP3.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,6-dichloropyridine-2-carbonyl)amino]benzoic acid
CID 45426688
N-(4-bromo-2,5-difluorophenyl)-3,6-dichloropyridine-2-carboxamide
CID 103842592
3,6-dichloro-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 26364309
4-fluoro-3-[(6-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 115496348
4-fluoro-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638170
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
3-[(2-chloro-3-fluorobenzoyl)amino]-4-fluorobenzoic acid
CID 81453310
4-fluoro-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 60826073
3-[(3-aminopyridine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 104741384
4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 103602653
3-[(5-carboxy-2-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270981
3-chloro-N-(2-fluoro-5-methylphenyl)-6-(methylamino)pyridine-2-carboxamide
CID 62165789

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid (CID 60748759) is 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2nc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is KVQMLWUQRNUSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FN2O3/c14-7-2-4-10(15)18-11(7)12(19)17-9-5-6(13(20)21)1-3-8(9)16/h1-5H,(H,17,19)(H,20,21).
What are the key properties of 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid?
3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 329.11 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 60748759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).