3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile

C30H33FN8O — CID 166784275

About 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile

3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile (PubChem CID 166784275) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile
• PubChem CID: 166784275
• Molecular Formula: C30H33FN8O
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.28
• IUPAC Name: 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile
• SMILES: N#CCCOCCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C30H33FN8O/c31-24-6-1-5-23(21-24)26-8-3-13-38(26)30-11-10-28-33-22-27(39(28)35-30)25-7-2-9-29(34-25)37-16-14-36(15-17-37)18-20-40-19-4-12-32/h1-2,5-7,9-11,21-22,26H,3-4,8,13-20H2
• InChIKey: ZSNZQUCQWGWRAK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 85.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile?

The IUPAC name of 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile (CID 166784275) is 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile.

What is the SMILES notation for 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile?

The canonical SMILES for 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile is N#CCCOCCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile?

The InChIKey is ZSNZQUCQWGWRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c31-24-6-1-5-23(21-24)26-8-3-13-38(26)30-11-10-28-33-22-27(39(28)35-30)25-7-2-9-29(34-25)37-16-14-36(15-17-37)18-20-40-19-4-12-32/h1-2,5-7,9-11,21-22,26H,3-4,8,13-20H2.

What are the key properties of 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile?

3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile has a molecular weight of 540.65 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 166784275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).