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

C27H28FN7O — CID 58335841

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

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58335841) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 58335841
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C27H28FN7O/c1-19(36)32-13-15-33(16-14-32)26-9-3-7-22(30-26)24-18-29-25-10-11-27(31-35(24)25)34-12-4-8-23(34)20-5-2-6-21(28)17-20/h2-3,5-7,9-11,17-18,23H,4,8,12-16H2,1H3/t23-/m1/s1
• InChIKey: VULXZSLAGZMGPH-HSZRJFAPSA-N
• XLogP: 3.94
• TPSA: 69.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 58335841) is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

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

The InChIKey is VULXZSLAGZMGPH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-19(36)32-13-15-33(16-14-32)26-9-3-7-22(30-26)24-18-29-25-10-11-27(31-35(24)25)34-12-4-8-23(34)20-5-2-6-21(28)17-20/h2-3,5-7,9-11,17-18,23H,4,8,12-16H2,1H3/t23-/m1/s1.

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

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 485.57 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58335841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).