N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide

C28H33FN6O3 — CID 59225094

About N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 59225094) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 59225094
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
• SMILES: Cc1cc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3N)nc2)ccc1F
• InChI: InChI=1S/C28H33FN6O3/c1-20-17-22(8-9-23(20)29)32-28(37)35(12-4-11-34-13-15-38-16-14-34)19-21-7-10-26(31-18-21)27(36)33-25-6-3-2-5-24(25)30/h2-3,5-10,17-18H,4,11-16,19,30H2,1H3,(H,32,37)(H,33,36)
• InChIKey: ORNPGXFVKAJRPY-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide (CID 59225094) is N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide is Cc1cc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3N)nc2)ccc1F.

What is the InChIKey of N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is ORNPGXFVKAJRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-20-17-22(8-9-23(20)29)32-28(37)35(12-4-11-34-13-15-38-16-14-34)19-21-7-10-26(31-18-21)27(36)33-25-6-3-2-5-24(25)30/h2-3,5-10,17-18H,4,11-16,19,30H2,1H3,(H,32,37)(H,33,36).

What are the key properties of N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59225094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).