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

C27H21ClFN3O3 — CID 58034917

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NCc3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H21ClFN3O3/c1-32(21-9-5-19(28)6-10-21)22-11-13-25(31-16-22)26(33)18-4-12-24(23(14-18)27(34)35)30-15-17-2-7-20(29)8-3-17/h2-14,16,30H,15H2,1H3,(H,34,35)
InChIKeyZUOIPBRAKIGHEV-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.18
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid (PubChem CID 58034917) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid
PubChem CID58034917
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NCc3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H21ClFN3O3/c1-32(21-9-5-19(28)6-10-21)22-11-13-25(31-16-22)26(33)18-4-12-24(23(14-18)27(34)35)30-15-17-2-7-20(29)8-3-17/h2-14,16,30H,15H2,1H3,(H,34,35)
InChIKeyZUOIPBRAKIGHEV-UHFFFAOYSA-N
XLogP6.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]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-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid (CID 58034917) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NCc3ccc(F)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is ZUOIPBRAKIGHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-32(21-9-5-19(28)6-10-21)22-11-13-25(31-16-22)26(33)18-4-12-24(23(14-18)27(34)35)30-15-17-2-7-20(29)8-3-17/h2-14,16,30H,15H2,1H3,(H,34,35).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4-fluorophenyl)methylamino]benzoic acid has a molecular weight of 489.93 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 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-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 58034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).