5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C25H21F3N4O2 — CID 76661841

About 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 76661841) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 76661841
• Molecular Formula: C25H21F3N4O2
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.16
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCc4cccnc4)ccn23)c1
• InChI: InChI=1S/C25H21F3N4O2/c26-25(27,28)8-6-22(33)12-18-3-1-5-21(11-18)23-16-30-24-13-19(7-10-32(23)24)15-31-34-17-20-4-2-9-29-14-20/h1-5,7,9-11,13-16H,6,8,12,17H2
• InChIKey: WNBFCSBNKVBAIS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 76661841) is 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCc4cccnc4)ccn23)c1.

What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The InChIKey is WNBFCSBNKVBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-25(27,28)8-6-22(33)12-18-3-1-5-21(11-18)23-16-30-24-13-19(7-10-32(23)24)15-31-34-17-20-4-2-9-29-14-20/h1-5,7,9-11,13-16H,6,8,12,17H2.

What are the key properties of 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 466.46 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 76661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).