3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one

C27H20F2N4O2 — CID 167659291

About 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one

3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one (PubChem CID 167659291) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one
• PubChem CID: 167659291
• Molecular Formula: C27H20F2N4O2
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.16
• IUPAC Name: 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one
• SMILES: Cc1c(Oc2ccnc3cc(-n4ccnc4)ccc23)cccc1C(=O)CCc1cc(F)nc(F)c1
• InChI: InChI=1S/C27H20F2N4O2/c1-17-20(23(34)8-5-18-13-26(28)32-27(29)14-18)3-2-4-24(17)35-25-9-10-31-22-15-19(6-7-21(22)25)33-12-11-30-16-33/h2-4,6-7,9-16H,5,8H2,1H3
• InChIKey: XVLGAXZGIFNLLL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one?

The IUPAC name of 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one (CID 167659291) is 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one.

What is the SMILES notation for 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one?

The canonical SMILES for 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one is Cc1c(Oc2ccnc3cc(-n4ccnc4)ccc23)cccc1C(=O)CCc1cc(F)nc(F)c1.

What is the InChIKey of 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one?

The InChIKey is XVLGAXZGIFNLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c1-17-20(23(34)8-5-18-13-26(28)32-27(29)14-18)3-2-4-24(17)35-25-9-10-31-22-15-19(6-7-21(22)25)33-12-11-30-16-33/h2-4,6-7,9-16H,5,8H2,1H3.

What are the key properties of 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one?

3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one has a molecular weight of 470.48 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-4-pyridinyl)-1-[3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylphenyl]propan-1-one is sourced from PubChem (CID 167659291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).