5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid

C27H18ClFN2O4 — CID 58034834

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H18ClFN2O4/c1-31(20-9-5-18(28)6-10-20)21-11-13-24(30-15-21)26(33)17-4-12-22(23(14-17)27(34)35)25(32)16-2-7-19(29)8-3-16/h2-15H,1H3,(H,34,35)
InChIKeyMSDSFICBBJBDEW-UHFFFAOYSA-N
MW488.90 g/mol
LogP5.80
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid (PubChem CID 58034834) has the molecular formula C27H18ClFN2O4 and a molecular weight of 488.90 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid
PubChem CID58034834
Molecular FormulaC27H18ClFN2O4
Molecular Weight488.90 g/mol
Exact Mass488.09
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H18ClFN2O4/c1-31(20-9-5-18(28)6-10-20)21-11-13-24(30-15-21)26(33)17-4-12-22(23(14-17)27(34)35)25(32)16-2-7-19(29)8-3-16/h2-15H,1H3,(H,34,35)
InChIKeyMSDSFICBBJBDEW-UHFFFAOYSA-N
XLogP5.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic 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 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid (CID 58034834) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccc(F)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid?
The InChIKey is MSDSFICBBJBDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O4/c1-31(20-9-5-18(28)6-10-20)21-11-13-24(30-15-21)26(33)17-4-12-22(23(14-17)27(34)35)25(32)16-2-7-19(29)8-3-16/h2-15H,1H3,(H,34,35).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid has a molecular weight of 488.90 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-fluorobenzoyl)benzoic acid is sourced from PubChem (CID 58034834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).