3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid

C13H7BrClFN2O3 — CID 62000836

IUPAC3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cc(Br)cnc2Cl)c1
InChIInChI=1S/C13H7BrClFN2O3/c14-7-4-8(11(15)17-5-7)12(19)18-10-3-6(13(20)21)1-2-9(10)16/h1-5H,(H,18,19)(H,20,21)
InChIKeyAKTOQSYBWILOIW-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.59
Rot. Bonds3

About 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid

3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 62000836) has the molecular formula C13H7BrClFN2O3 and a molecular weight of 373.57 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID62000836
Molecular FormulaC13H7BrClFN2O3
Molecular Weight373.57 g/mol
Exact Mass371.93
IUPAC Name3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cc(Br)cnc2Cl)c1
InChIInChI=1S/C13H7BrClFN2O3/c14-7-4-8(11(15)17-5-7)12(19)18-10-3-6(13(20)21)1-2-9(10)16/h1-5H,(H,18,19)(H,20,21)
InChIKeyAKTOQSYBWILOIW-UHFFFAOYSA-N
XLogP3.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid (CID 62000836) is 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2cc(Br)cnc2Cl)c1.
What is the InChIKey of 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is AKTOQSYBWILOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2O3/c14-7-4-8(11(15)17-5-7)12(19)18-10-3-6(13(20)21)1-2-9(10)16/h1-5H,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid?
3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 373.57 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 62000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).