4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid

C22H14BrN3O3 — CID 155202152

IUPAC4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H14BrN3O3/c23-15-3-6-19-17(11-15)18(12-20(26-19)13-7-9-24-10-8-13)21(27)25-16-4-1-14(2-5-16)22(28)29/h1-12H,(H,25,27)(H,28,29)
InChIKeyYRLWKJRZFGJTDA-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.01
Rot. Bonds4

About 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid

4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid (PubChem CID 155202152) has the molecular formula C22H14BrN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
PubChem CID155202152
Molecular FormulaC22H14BrN3O3
Molecular Weight448.28 g/mol
Exact Mass447.02
IUPAC Name4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H14BrN3O3/c23-15-3-6-19-17(11-15)18(12-20(26-19)13-7-9-24-10-8-13)21(27)25-16-4-1-14(2-5-16)22(28)29/h1-12H,(H,25,27)(H,28,29)
InChIKeyYRLWKJRZFGJTDA-UHFFFAOYSA-N
XLogP5.01
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid (CID 155202152) is 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid?
The InChIKey is YRLWKJRZFGJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O3/c23-15-3-6-19-17(11-15)18(12-20(26-19)13-7-9-24-10-8-13)21(27)25-16-4-1-14(2-5-16)22(28)29/h1-12H,(H,25,27)(H,28,29).
What are the key properties of 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid?
4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid has a molecular weight of 448.28 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155202152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).