5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid

C28H23FN4O3 — CID 57411817

IUPAC5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
SMILESN#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)cc1
InChIInChI=1S/C28H23FN4O3/c29-22-12-9-20(10-13-22)27-24(3-1-2-4-26(34)35)32-25-15-21(11-14-23(25)33-27)28(36)31-17-19-7-5-18(16-30)6-8-19/h5-15H,1-4,17H2,(H,31,36)(H,34,35)
InChIKeyIPNZPRIFDFNGBG-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.03
Rot. Bonds9

About 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid

5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 57411817) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
PubChem CID57411817
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
SMILESN#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)cc1
InChIInChI=1S/C28H23FN4O3/c29-22-12-9-20(10-13-22)27-24(3-1-2-4-26(34)35)32-25-15-21(11-14-23(25)33-27)28(36)31-17-19-7-5-18(16-30)6-8-19/h5-15H,1-4,17H2,(H,31,36)(H,34,35)
InChIKeyIPNZPRIFDFNGBG-UHFFFAOYSA-N
XLogP5.03
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid 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

5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126659358
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 77396848
tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
CID 162125233
5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126640576
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid (CID 57411817) is 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid is N#Cc1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)cc1.
What is the InChIKey of 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is IPNZPRIFDFNGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c29-22-12-9-20(10-13-22)27-24(3-1-2-4-26(34)35)32-25-15-21(11-14-23(25)33-27)28(36)31-17-19-7-5-18(16-30)6-8-19/h5-15H,1-4,17H2,(H,31,36)(H,34,35).
What are the key properties of 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 482.52 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57411817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).