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

C31H24F2N8O3 — CID 157453637

About 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 157453637) has the molecular formula C31H24F2N8O3 and a molecular weight of 594.58 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 157453637
• Molecular Formula: C31H24F2N8O3
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.19
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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(C(=O)c4ccon4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C31H24F2N8O3/c32-21-3-1-19(2-4-21)29-30(40(18-35-29)23-8-12-39(13-9-23)31(43)25-10-14-44-38-25)24-5-6-28-36-22(17-41(28)37-24)16-26(42)20-7-11-34-27(33)15-20/h1-7,10-11,14-15,17-18,23H,8-9,12-13,16H2
• InChIKey: BTCAUPRENUYKDL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 124.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 157453637) is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)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(C(=O)c4ccon4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is BTCAUPRENUYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O3/c32-21-3-1-19(2-4-21)29-30(40(18-35-29)23-8-12-39(13-9-23)31(43)25-10-14-44-38-25)24-5-6-28-36-22(17-41(28)37-24)16-26(42)20-7-11-34-27(33)15-20/h1-7,10-11,14-15,17-18,23H,8-9,12-13,16H2.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 594.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 157453637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).