2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C30H21ClF2N4O4 — CID 58032318

About 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58032318) has the molecular formula C30H21ClF2N4O4 and a molecular weight of 574.97 g/mol. Its IUPAC name is 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 58032318
• Molecular Formula: C30H21ClF2N4O4
• Molecular Weight: 574.97 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(Cl)cc5F)n4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C30H21ClF2N4O4/c1-16-5-8-18(9-6-16)29-36-27(37-41-29)21-11-7-17(13-22(21)32)14-26(30(39)40)35-28(38)25-4-2-3-24(34-25)20-12-10-19(31)15-23(20)33/h2-13,15,26H,14H2,1H3,(H,35,38)(H,39,40)
• InChIKey: XSGBBAYKIUOUHE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 118.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58032318) is 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(Cl)cc5F)n4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is XSGBBAYKIUOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N4O4/c1-16-5-8-18(9-6-16)29-36-27(37-41-29)21-11-7-17(13-22(21)32)14-26(30(39)40)35-28(38)25-4-2-3-24(34-25)20-12-10-19(31)15-23(20)33/h2-13,15,26H,14H2,1H3,(H,35,38)(H,39,40).

What are the key properties of 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 574.97 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-chloro-2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58032318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).