5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

C24H27F3N4O3 — CID 58081459

About 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081459) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 58081459
• Molecular Formula: C24H27F3N4O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.20
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: CN(CCO)CCO/N=C\c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C24H27F3N4O3/c1-30(9-11-32)10-12-34-29-16-19-6-8-31-22(17-28-23(31)15-19)20-4-2-3-18(13-20)14-21(33)5-7-24(25,26)27/h2-4,6,8,13,15-17,32H,5,7,9-12,14H2,1H3/b29-16-
• InChIKey: NKELUFNRFXZLTQ-MWLSYYOVSA-N
• XLogP: 3.73
• TPSA: 79.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081459) is 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

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

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CN(CCO)CCO/N=C\c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.

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

The InChIKey is NKELUFNRFXZLTQ-MWLSYYOVSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-30(9-11-32)10-12-34-29-16-19-6-8-31-22(17-28-23(31)15-19)20-4-2-3-18(13-20)14-21(33)5-7-24(25,26)27/h2-4,6,8,13,15-17,32H,5,7,9-12,14H2,1H3/b29-16-.

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

5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 476.50 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-1-[3-[7-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).