3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid

C27H19ClFN3O4 — CID 146566945

IUPAC3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(F)c1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)C(=O)O
InChIInChI=1S/C27H19ClFN3O4/c1-36-23-6-2-5-21(29)24(23)26(33)32-22(27(34)35)13-16-8-10-19(25-17(16)4-3-11-31-25)18-9-7-15(14-30)12-20(18)28/h2-12,22H,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyAZTBIMBBGXGTQN-UHFFFAOYSA-N
MW503.92 g/mol
LogP5.00
Rot. Bonds7

About 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid

3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid (PubChem CID 146566945) has the molecular formula C27H19ClFN3O4 and a molecular weight of 503.92 g/mol. Its IUPAC name is 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid
PubChem CID146566945
Molecular FormulaC27H19ClFN3O4
Molecular Weight503.92 g/mol
Exact Mass503.10
IUPAC Name3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(F)c1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)C(=O)O
InChIInChI=1S/C27H19ClFN3O4/c1-36-23-6-2-5-21(29)24(23)26(33)32-22(27(34)35)13-16-8-10-19(25-17(16)4-3-11-31-25)18-9-7-15(14-30)12-20(18)28/h2-12,22H,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyAZTBIMBBGXGTQN-UHFFFAOYSA-N
XLogP5.00
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic 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 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid (CID 146566945) is 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid is COc1cccc(F)c1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)C(=O)O.
What is the InChIKey of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid?
The InChIKey is AZTBIMBBGXGTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O4/c1-36-23-6-2-5-21(29)24(23)26(33)32-22(27(34)35)13-16-8-10-19(25-17(16)4-3-11-31-25)18-9-7-15(14-30)12-20(18)28/h2-12,22H,13H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid?
3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid has a molecular weight of 503.92 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2-fluoro-6-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 146566945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).