2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid

C28H22F2N6O4 — CID 118453986

About 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid

2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid (PubChem CID 118453986) has the molecular formula C28H22F2N6O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid
• PubChem CID: 118453986
• Molecular Formula: C28H22F2N6O4
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid
• SMILES: COc1cc(-c2nc3cc(C(=O)NCCCc4nccn4C(=O)O)ccc3nc2-c2ccc(F)cc2)c(F)cn1
• InChI: InChI=1S/C28H22F2N6O4/c1-40-24-14-19(20(30)15-33-24)26-25(16-4-7-18(29)8-5-16)34-21-9-6-17(13-22(21)35-26)27(37)32-10-2-3-23-31-11-12-36(23)28(38)39/h4-9,11-15H,2-3,10H2,1H3,(H,32,37)(H,38,39)
• InChIKey: JATICWIRTWFAGB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid?

The IUPAC name of 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid (CID 118453986) is 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid.

What is the SMILES notation for 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid?

The canonical SMILES for 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid is COc1cc(-c2nc3cc(C(=O)NCCCc4nccn4C(=O)O)ccc3nc2-c2ccc(F)cc2)c(F)cn1.

What is the InChIKey of 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid?

The InChIKey is JATICWIRTWFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O4/c1-40-24-14-19(20(30)15-33-24)26-25(16-4-7-18(29)8-5-16)34-21-9-6-17(13-22(21)35-26)27(37)32-10-2-3-23-31-11-12-36(23)28(38)39/h4-9,11-15H,2-3,10H2,1H3,(H,32,37)(H,38,39).

What are the key properties of 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid?

2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid has a molecular weight of 544.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 118453986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).