4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid

C17H10FN3O2 — CID 157044081

IUPAC4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid
SMILESN#Cc1ccc2nccc(Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C17H10FN3O2/c18-13-8-11(17(22)23)2-4-16(13)21-15-5-6-20-14-3-1-10(9-19)7-12(14)15/h1-8H,(H,20,21)(H,22,23)
InChIKeyVRGSYNCZCLVXQL-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.69
Rot. Bonds3

About 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid

4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid (PubChem CID 157044081) has the molecular formula C17H10FN3O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid
PubChem CID157044081
Molecular FormulaC17H10FN3O2
Molecular Weight307.28 g/mol
Exact Mass307.08
IUPAC Name4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid
SMILESN#Cc1ccc2nccc(Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C17H10FN3O2/c18-13-8-11(17(22)23)2-4-16(13)21-15-5-6-20-14-3-1-10(9-19)7-12(14)15/h1-8H,(H,20,21)(H,22,23)
InChIKeyVRGSYNCZCLVXQL-UHFFFAOYSA-N
XLogP3.69
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid (CID 157044081) is 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid is N#Cc1ccc2nccc(Nc3ccc(C(=O)O)cc3F)c2c1.
What is the InChIKey of 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid?
The InChIKey is VRGSYNCZCLVXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O2/c18-13-8-11(17(22)23)2-4-16(13)21-15-5-6-20-14-3-1-10(9-19)7-12(14)15/h1-8H,(H,20,21)(H,22,23).
What are the key properties of 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid?
4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid has a molecular weight of 307.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyanoquinolin-4-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 157044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).