5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

C23H21FN4O3 — CID 46363069

IUPAC5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C23H21FN4O3/c24-19-6-2-1-5-17(19)22(29)26-16-8-9-20(18(15-16)23(30)31)27-11-13-28(14-12-27)21-7-3-4-10-25-21/h1-10,15H,11-14H2,(H,26,29)(H,30,31)
InChIKeyAMHBFASXJLPIKN-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.50
Rot. Bonds5

About 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46363069) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46363069
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C23H21FN4O3/c24-19-6-2-1-5-17(19)22(29)26-16-8-9-20(18(15-16)23(30)31)27-11-13-28(14-12-27)21-7-3-4-10-25-21/h1-10,15H,11-14H2,(H,26,29)(H,30,31)
InChIKeyAMHBFASXJLPIKN-UHFFFAOYSA-N
XLogP3.50
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
5-[(2-fluorobenzoyl)amino]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
2-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014414
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46363195
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061013
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766070
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094461
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 46363069) is 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)O)c1)c1ccccc1F.
What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is AMHBFASXJLPIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-19-6-2-1-5-17(19)22(29)26-16-8-9-20(18(15-16)23(30)31)27-11-13-28(14-12-27)21-7-3-4-10-25-21/h1-10,15H,11-14H2,(H,26,29)(H,30,31).
What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 420.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46363069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).