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

C26H31FN6O2 — CID 25029829

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

N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 25029829) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 25029829
• Molecular Formula: C26H31FN6O2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
• SMILES: Cc1cc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)nc2)ccc1F
• InChI: InChI=1S/C26H31FN6O2/c1-18-15-20(10-11-21(18)27)30-26(35)33(14-6-13-32(2)3)17-19-9-12-24(29-16-19)25(34)31-23-8-5-4-7-22(23)28/h4-5,7-12,15-16H,6,13-14,17,28H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: ZXEXYWKKWRHIKL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide (CID 25029829) is N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide.

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

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

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

The InChIKey is ZXEXYWKKWRHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-18-15-20(10-11-21(18)27)30-26(35)33(14-6-13-32(2)3)17-19-9-12-24(29-16-19)25(34)31-23-8-5-4-7-22(23)28/h4-5,7-12,15-16H,6,13-14,17,28H2,1-3H3,(H,30,35)(H,31,34).

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

N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25029829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).