[8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide

C25H16F4N6O — CID 87097555

About [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide

[8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide (PubChem CID 87097555) has the molecular formula C25H16F4N6O and a molecular weight of 492.44 g/mol. Its IUPAC name is [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide.

Molecular Properties

• Compound Name: [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide
• PubChem CID: 87097555
• Molecular Formula: C25H16F4N6O
• Molecular Weight: 492.44 g/mol
• Exact Mass: 492.13
• IUPAC Name: [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide
• SMILES: COc1ccc(-n2/c(=N/C#N)n(C)c3cnc4ccc(-c5cc(C(F)(F)F)ccc5F)cc4c32)cn1
• InChI: InChI=1S/C25H16F4N6O/c1-34-21-12-31-20-7-3-14(17-10-15(25(27,28)29)4-6-19(17)26)9-18(20)23(21)35(24(34)33-13-30)16-5-8-22(36-2)32-11-16/h3-12H,1-2H3/b33-24+
• InChIKey: ZZNUHZDOCNYMAM-IWBSIUBASA-N
• XLogP: 5.13
• TPSA: 81.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The IUPAC name of [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide (CID 87097555) is [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide.

What is the SMILES notation for [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The canonical SMILES for [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide is COc1ccc(-n2/c(=N/C#N)n(C)c3cnc4ccc(-c5cc(C(F)(F)F)ccc5F)cc4c32)cn1.

What is the InChIKey of [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The InChIKey is ZZNUHZDOCNYMAM-IWBSIUBASA-N. The full InChI is InChI=1S/C25H16F4N6O/c1-34-21-12-31-20-7-3-14(17-10-15(25(27,28)29)4-6-19(17)26)9-18(20)23(21)35(24(34)33-13-30)16-5-8-22(36-2)32-11-16/h3-12H,1-2H3/b33-24+.

What are the key properties of [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

[8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide has a molecular weight of 492.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide is sourced from PubChem (CID 87097555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).