3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H24F2N6O2 — CID 118453900

About 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118453900) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118453900
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: COc1cc(-c2nc3cc(C(=O)NCCCc4nccn4C)ccc3nc2-c2ccc(F)cc2)c(F)cn1
• InChI: InChI=1S/C28H24F2N6O2/c1-36-13-12-31-24(36)4-3-11-32-28(37)18-7-10-22-23(14-18)35-27(20-15-25(38-2)33-16-21(20)30)26(34-22)17-5-8-19(29)9-6-17/h5-10,12-16H,3-4,11H2,1-2H3,(H,32,37)
• InChIKey: AXCUFGJMIVULSJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118453900) is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The canonical SMILES for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide is COc1cc(-c2nc3cc(C(=O)NCCCc4nccn4C)ccc3nc2-c2ccc(F)cc2)c(F)cn1.

What is the InChIKey of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The InChIKey is AXCUFGJMIVULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-36-13-12-31-24(36)4-3-11-32-28(37)18-7-10-22-23(14-18)35-27(20-15-25(38-2)33-16-21(20)30)26(34-22)17-5-8-19(29)9-6-17/h5-10,12-16H,3-4,11H2,1-2H3,(H,32,37).

What are the key properties of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide?

3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1-methylimidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118453900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).