4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid

C25H28Cl2N4O6 — CID 174289328

About 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid

4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 174289328) has the molecular formula C25H28Cl2N4O6 and a molecular weight of 551.43 g/mol. Its IUPAC name is 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 174289328
• Molecular Formula: C25H28Cl2N4O6
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.14
• IUPAC Name: 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid
• SMILES: COCCOCCNCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O
• InChI: InChI=1S/C25H28Cl2N4O6/c1-35-10-11-36-9-8-29-15-22(24(32)31-21-6-7-28-14-19(21)25(33)34)30-13-17-3-5-23(37-17)18-12-16(26)2-4-20(18)27/h2-7,12,14,22,29-30H,8-11,13,15H2,1H3,(H,33,34)(H,28,31,32)
• InChIKey: GTOZCNHCBMKVQK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 134.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid (CID 174289328) is 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid is COCCOCCNCC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O.

What is the InChIKey of 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid?

The InChIKey is GTOZCNHCBMKVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O6/c1-35-10-11-36-9-8-29-15-22(24(32)31-21-6-7-28-14-19(21)25(33)34)30-13-17-3-5-23(37-17)18-12-16(26)2-4-20(18)27/h2-7,12,14,22,29-30H,8-11,13,15H2,1H3,(H,33,34)(H,28,31,32).

What are the key properties of 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid?

4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 551.43 g/mol, XLogP of 3.70, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethylamino]propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174289328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).