3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one

C25H20F2N4O — CID 66684657

About 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one

3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one (PubChem CID 66684657) has the molecular formula C25H20F2N4O and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one
• PubChem CID: 66684657
• Molecular Formula: C25H20F2N4O
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(F)c1)c1cnc2ccc(N3CCC[C@@H]3c3cccc(F)c3)nn12
• InChI: InChI=1S/C25H20F2N4O/c26-19-6-1-4-17(14-19)9-10-23(32)22-16-28-24-11-12-25(29-31(22)24)30-13-3-8-21(30)18-5-2-7-20(27)15-18/h1-2,4-7,9-12,14-16,21H,3,8,13H2/t21-/m1/s1
• InChIKey: DCDNYIAWUGZFRS-OAQYLSRUSA-N
• XLogP: 5.25
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one?

The IUPAC name of 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one (CID 66684657) is 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one is O=C(C=Cc1cccc(F)c1)c1cnc2ccc(N3CCC[C@@H]3c3cccc(F)c3)nn12.

What is the InChIKey of 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one?

The InChIKey is DCDNYIAWUGZFRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20F2N4O/c26-19-6-1-4-17(14-19)9-10-23(32)22-16-28-24-11-12-25(29-31(22)24)30-13-3-8-21(30)18-5-2-7-20(27)15-18/h1-2,4-7,9-12,14-16,21H,3,8,13H2/t21-/m1/s1.

What are the key properties of 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one?

3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one has a molecular weight of 430.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 66684657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).