4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one

C24H20ClF5N4O3 — CID 123602392

About 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one

4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one (PubChem CID 123602392) has the molecular formula C24H20ClF5N4O3 and a molecular weight of 542.89 g/mol. Its IUPAC name is 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one
• PubChem CID: 123602392
• Molecular Formula: C24H20ClF5N4O3
• Molecular Weight: 542.89 g/mol
• Exact Mass: 542.11
• IUPAC Name: 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one
• SMILES: CCC=C(F)C(F)=CCN1CCN(C(=O)c2nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c2Cl)CC1=O
• InChI: InChI=1S/C24H20ClF5N4O3/c1-2-3-17(26)18(27)4-6-32-7-8-33(12-19(32)35)23(36)20-21(25)34-11-15(14-5-9-37-13-14)10-16(22(34)31-20)24(28,29)30/h3-5,9-11,13H,2,6-8,12H2,1H3
• InChIKey: XWQFGVMMFQFBGN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 71.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.89
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one?

The IUPAC name of 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one (CID 123602392) is 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one.

What is the SMILES notation for 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one?

The canonical SMILES for 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one is CCC=C(F)C(F)=CCN1CCN(C(=O)c2nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c2Cl)CC1=O.

What is the InChIKey of 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one?

The InChIKey is XWQFGVMMFQFBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5N4O3/c1-2-3-17(26)18(27)4-6-32-7-8-33(12-19(32)35)23(36)20-21(25)34-11-15(14-5-9-37-13-14)10-16(22(34)31-20)24(28,29)30/h3-5,9-11,13H,2,6-8,12H2,1H3.

What are the key properties of 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one?

4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one has a molecular weight of 542.89 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-(3,4-difluorohepta-2,4-dienyl)piperazin-2-one is sourced from PubChem (CID 123602392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).