1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one

C26H28FN5O2 — CID 123689783

About 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one

1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one (PubChem CID 123689783) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one
• PubChem CID: 123689783
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one
• SMILES: C#CCCC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)C)c3n2)CC1C
• InChI: InChI=1S/C26H28FN5O2/c1-5-6-7-24(33)31-13-12-30(15-18(31)4)26(34)23-16-32-25(28-23)21(17(2)3)14-22(29-32)19-8-10-20(27)11-9-19/h1,8-11,14,16-18H,6-7,12-13,15H2,2-4H3
• InChIKey: STPPWYAIMSASLI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 70.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one?

The IUPAC name of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one (CID 123689783) is 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one.

What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one?

The canonical SMILES for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one is C#CCCC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)C)c3n2)CC1C.

What is the InChIKey of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one?

The InChIKey is STPPWYAIMSASLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-5-6-7-24(33)31-13-12-30(15-18(31)4)26(34)23-16-32-25(28-23)21(17(2)3)14-22(29-32)19-8-10-20(27)11-9-19/h1,8-11,14,16-18H,6-7,12-13,15H2,2-4H3.

What are the key properties of 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one?

1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one has a molecular weight of 461.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one is sourced from PubChem (CID 123689783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).