3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H20F2N6O — CID 118463748

About 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463748) has the molecular formula C28H20F2N6O and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463748
• Molecular Formula: C28H20F2N6O
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.17
• IUPAC Name: 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: N#Cc1ccc(F)c(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C28H20F2N6O/c29-20-7-4-18(5-8-20)26-27(21-14-17(16-31)3-9-22(21)30)36-24-15-19(6-10-23(24)35-26)28(37)34-11-1-2-25-32-12-13-33-25/h3-10,12-15H,1-2,11H2,(H,32,33)(H,34,37)
• InChIKey: VKRKYAIDIALLOR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463748) is 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The canonical SMILES for 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is N#Cc1ccc(F)c(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1.

What is the InChIKey of 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The InChIKey is VKRKYAIDIALLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O/c29-20-7-4-18(5-8-20)26-27(21-14-17(16-31)3-9-22(21)30)36-24-15-19(6-10-23(24)35-26)28(37)34-11-1-2-25-32-12-13-33-25/h3-10,12-15H,1-2,11H2,(H,32,33)(H,34,37).

What are the key properties of 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).