4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide

C24H23Cl2FN6O4 — CID 153069167

About 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide

4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide (PubChem CID 153069167) has the molecular formula C24H23Cl2FN6O4 and a molecular weight of 549.39 g/mol. Its IUPAC name is 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
• PubChem CID: 153069167
• Molecular Formula: C24H23Cl2FN6O4
• Molecular Weight: 549.39 g/mol
• Exact Mass: 548.11
• IUPAC Name: 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
• SMILES: COc1cn(C(C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1N(N)/C=C(\N)Cl
• InChI: InChI=1S/C24H23Cl2FN6O4/c1-12(24(36)31-14-4-5-15(23(29)35)18(27)8-14)32-10-20(37-2)17(9-22(32)34)16-7-13(25)3-6-19(16)33(30)11-21(26)28/h3-12H,28,30H2,1-2H3,(H2,29,35)(H,31,36)/b21-11-
• InChIKey: VKZLZAFFYGDJAA-NHDPSOOVSA-N
• XLogP: 3.29
• TPSA: 158.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.39
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?

The IUPAC name of 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide (CID 153069167) is 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide.

What is the SMILES notation for 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?

The canonical SMILES for 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide is COc1cn(C(C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1N(N)/C=C(\N)Cl.

What is the InChIKey of 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?

The InChIKey is VKZLZAFFYGDJAA-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O4/c1-12(24(36)31-14-4-5-15(23(29)35)18(27)8-14)32-10-20(37-2)17(9-22(32)34)16-7-13(25)3-6-19(16)33(30)11-21(26)28/h3-12H,28,30H2,1-2H3,(H2,29,35)(H,31,36)/b21-11-.

What are the key properties of 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?

4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide has a molecular weight of 549.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide is sourced from PubChem (CID 153069167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).