5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C30H20ClF3N4O3 — CID 66629808

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 66629808) has the molecular formula C30H20ClF3N4O3 and a molecular weight of 576.96 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• PubChem CID: 66629808
• Molecular Formula: C30H20ClF3N4O3
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.12
• IUPAC Name: 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• SMILES: CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccccc3)c(C(=O)O)c2)nc1
• InChI: InChI=1S/C30H20ClF3N4O3/c1-37(21-10-8-20(31)9-11-21)22-12-13-24(35-17-22)28(39)19-7-14-25(23(15-19)29(40)41)38-26(18-5-3-2-4-6-18)16-27(36-38)30(32,33)34/h2-17H,1H3,(H,40,41)
• InChIKey: ODOHPTZXVBWREA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 66629808) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccccc3)c(C(=O)O)c2)nc1.

What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

The InChIKey is ODOHPTZXVBWREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF3N4O3/c1-37(21-10-8-20(31)9-11-21)22-12-13-24(35-17-22)28(39)19-7-14-25(23(15-19)29(40)41)38-26(18-5-3-2-4-6-18)16-27(36-38)30(32,33)34/h2-17H,1H3,(H,40,41).

What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 576.96 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 66629808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).