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

C28H24F2N6O2 — CID 118463472

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

3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463472) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463472
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: CCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
• InChI: InChI=1S/C28H24F2N6O2/c1-2-38-25-15-20(21(30)16-34-25)27-26(17-5-8-19(29)9-6-17)35-22-10-7-18(14-23(22)36-27)28(37)33-11-3-4-24-31-12-13-32-24/h5-10,12-16H,2-4,11H2,1H3,(H,31,32)(H,33,37)
• InChIKey: NCRXTPWUOVCFOW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463472) is 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

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

The canonical SMILES for 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is CCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1.

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

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

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

3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).