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

C27H31F3N4O2 — CID 58081486

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

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 58081486) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• PubChem CID: 58081486
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
• SMILES: CC1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)C1
• InChI: InChI=1S/C27H31F3N4O2/c1-20-7-11-33(19-20)10-3-13-36-32-17-22-8-12-34-25(18-31-26(34)16-22)23-5-2-4-21(14-23)15-24(35)6-9-27(28,29)30/h2,4-5,8,12,14,16-18,20H,3,6-7,9-11,13,15,19H2,1H3/b32-17-
• InChIKey: PJPXUWVUDXRNEN-KYHGBAKBSA-N
• XLogP: 5.54
• TPSA: 59.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 58081486) is 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]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)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?

The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CC1CCN(CCCO/N=C\c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)C1.

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

The InChIKey is PJPXUWVUDXRNEN-KYHGBAKBSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-20-7-11-33(19-20)10-3-13-36-32-17-22-8-12-34-25(18-31-26(34)16-22)23-5-2-4-21(14-23)15-24(35)6-9-27(28,29)30/h2,4-5,8,12,14,16-18,20H,3,6-7,9-11,13,15,19H2,1H3/b32-17-.

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

5,5,5-trifluoro-1-[3-[7-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 500.57 g/mol, XLogP of 5.54, 11 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-[(Z)-3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 58081486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).