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

C33H33F2N7O2 — CID 158746685

About 2-[6-[5-(4-fluorophenyl)-3-[1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 158746685) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 158746685
• Molecular Formula: C33H33F2N7O2
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• SMILES: O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C33H33F2N7O2/c34-25-3-1-23(2-4-25)32-33(41(21-37-32)27-8-13-40(14-9-27)19-22-10-15-44-16-11-22)28-5-6-31-38-26(20-42(31)39-28)18-29(43)24-7-12-36-30(35)17-24/h1-7,12,17,20-22,27H,8-11,13-16,18-19H2
• InChIKey: IMYYVYXWNFKBDD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.42
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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 158746685) is 2-[6-[5-(4-fluorophenyl)-3-[1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is IMYYVYXWNFKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c34-25-3-1-23(2-4-25)32-33(41(21-37-32)27-8-13-40(14-9-27)19-22-10-15-44-16-11-22)28-5-6-31-38-26(20-42(31)39-28)18-29(43)24-7-12-36-30(35)17-24/h1-7,12,17,20-22,27H,8-11,13-16,18-19H2.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 597.67 g/mol, XLogP of 5.42, 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-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 158746685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).