2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

C34H36F2N8O — CID 146821131

About 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 146821131) has the molecular formula C34H36F2N8O and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 146821131
• Molecular Formula: C34H36F2N8O
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.30
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• SMILES: CN1CCC(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(CC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1
• InChI: InChI=1S/C34H36F2N8O/c1-41-14-9-23(10-15-41)20-42-16-11-28(12-17-42)43-22-38-33(24-2-4-26(35)5-3-24)34(43)29-6-7-32-39-27(21-44(32)40-29)19-30(45)25-8-13-37-31(36)18-25/h2-8,13,18,21-23,28H,9-12,14-17,19-20H2,1H3
• InChIKey: SCBFMJPIIUWUKH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

The IUPAC name of 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 146821131) is 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

What is the SMILES notation for 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

The canonical SMILES for 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is CN1CCC(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(CC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1.

What is the InChIKey of 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

The InChIKey is SCBFMJPIIUWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O/c1-41-14-9-23(10-15-41)20-42-16-11-28(12-17-42)43-22-38-33(24-2-4-26(35)5-3-24)34(43)29-6-7-32-39-27(21-44(32)40-29)19-30(45)25-8-13-37-31(36)18-25/h2-8,13,18,21-23,28H,9-12,14-17,19-20H2,1H3.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 610.71 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 146821131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).