2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid

C39H32ClFN4O5 — CID 67548239

About 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid

2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid (PubChem CID 67548239) has the molecular formula C39H32ClFN4O5 and a molecular weight of 691.16 g/mol. Its IUPAC name is 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid
• PubChem CID: 67548239
• Molecular Formula: C39H32ClFN4O5
• Molecular Weight: 691.16 g/mol
• Exact Mass: 690.20
• IUPAC Name: 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid
• SMILES: COc1cccc(-c2ncc(Nc3c(F)cccc3C(=O)O)cc2C)c1.Cc1ccc(Nc2ccc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
• InChI: InChI=1S/C20H17FN2O3.C19H15ClN2O2/c1-12-9-14(23-19-16(20(24)25)7-4-8-17(19)21)11-22-18(12)13-5-3-6-15(10-13)26-2;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h3-11,23H,1-2H3,(H,24,25);2-11,22H,1H3,(H,23,24)
• InChIKey: IGUOSXOMHYFPKG-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.16
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid?

The IUPAC name of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid (CID 67548239) is 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid is COc1cccc(-c2ncc(Nc3c(F)cccc3C(=O)O)cc2C)c1.Cc1ccc(Nc2ccc(-c3ccccc3Cl)nc2)c(C(=O)O)c1.

What is the InChIKey of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid?

The InChIKey is IGUOSXOMHYFPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3.C19H15ClN2O2/c1-12-9-14(23-19-16(20(24)25)7-4-8-17(19)21)11-22-18(12)13-5-3-6-15(10-13)26-2;1-12-6-8-18(15(10-12)19(23)24)22-13-7-9-17(21-11-13)14-4-2-3-5-16(14)20/h3-11,23H,1-2H3,(H,24,25);2-11,22H,1H3,(H,23,24).

What are the key properties of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid?

2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid has a molecular weight of 691.16 g/mol, XLogP of 9.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 67548239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).