1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one

C31H33F3N4O3 — CID 76661825

About 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one

1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one (PubChem CID 76661825) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one.

Molecular Properties

• Compound Name: 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
• PubChem CID: 76661825
• Molecular Formula: C31H33F3N4O3
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
• SMILES: COCCN(CCON=Cc1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)Cc1ccccc1
• InChI: InChI=1S/C31H33F3N4O3/c1-40-16-14-37(23-24-6-3-2-4-7-24)15-17-41-36-21-26-11-13-38-29(22-35-30(38)20-26)27-9-5-8-25(18-27)19-28(39)10-12-31(32,33)34/h2-9,11,13,18,20-22H,10,12,14-17,19,23H2,1H3
• InChIKey: HDPJYCQOEWYARJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 68.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?

The IUPAC name of 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one (CID 76661825) is 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one.

What is the SMILES notation for 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?

The canonical SMILES for 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one is COCCN(CCON=Cc1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)Cc1ccccc1.

What is the InChIKey of 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?

The InChIKey is HDPJYCQOEWYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-40-16-14-37(23-24-6-3-2-4-7-24)15-17-41-36-21-26-11-13-38-29(22-35-30(38)20-26)27-9-5-8-25(18-27)19-28(39)10-12-31(32,33)34/h2-9,11,13,18,20-22H,10,12,14-17,19,23H2,1H3.

What are the key properties of 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?

1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one has a molecular weight of 566.62 g/mol, XLogP of 5.95, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 76661825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).