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

C29H26F2N6O2 — CID 118463474

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

2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463474) has the molecular formula C29H26F2N6O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463474
• Molecular Formula: C29H26F2N6O2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: CC(C)Oc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
• InChI: InChI=1S/C29H26F2N6O2/c1-17(2)39-26-15-21(22(31)16-35-26)28-27(18-5-8-20(30)9-6-18)36-23-10-7-19(14-24(23)37-28)29(38)34-11-3-4-25-32-12-13-33-25/h5-10,12-17H,3-4,11H2,1-2H3,(H,32,33)(H,34,38)
• InChIKey: YIPCIPBBLRHJNS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.51
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 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463474) is 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is CC(C)Oc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1.

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

The InChIKey is YIPCIPBBLRHJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2/c1-17(2)39-26-15-21(22(31)16-35-26)28-27(18-5-8-20(30)9-6-18)36-23-10-7-19(14-24(23)37-28)29(38)34-11-3-4-25-32-12-13-33-25/h5-10,12-17H,3-4,11H2,1-2H3,(H,32,33)(H,34,38).

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

2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).