2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid

C26H24ClN3O4 — CID 89154517

About 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid

2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid (PubChem CID 89154517) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid
• PubChem CID: 89154517
• Molecular Formula: C26H24ClN3O4
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid
• SMILES: CCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccnc4Cl)cc3)cc2C1=O
• InChI: InChI=1S/C26H24ClN3O4/c1-3-15(2)22(26(33)34)30-14-18-7-6-17(13-21(18)25(30)32)16-8-10-19(11-9-16)29-24(31)20-5-4-12-28-23(20)27/h4-13,15,22H,3,14H2,1-2H3,(H,29,31)(H,33,34)
• InChIKey: MMDKGTKKXCXBAQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid?

The IUPAC name of 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid (CID 89154517) is 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid.

What is the SMILES notation for 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid?

The canonical SMILES for 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccnc4Cl)cc3)cc2C1=O.

What is the InChIKey of 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid?

The InChIKey is MMDKGTKKXCXBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-3-15(2)22(26(33)34)30-14-18-7-6-17(13-21(18)25(30)32)16-8-10-19(11-9-16)29-24(31)20-5-4-12-28-23(20)27/h4-13,15,22H,3,14H2,1-2H3,(H,29,31)(H,33,34).

What are the key properties of 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid?

2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid has a molecular weight of 477.95 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid is sourced from PubChem (CID 89154517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).