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

C32H28F2N8O2 — CID 162097640

About 2-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 162097640) has the molecular formula C32H28F2N8O2 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 162097640
• Molecular Formula: C32H28F2N8O2
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.23
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• SMILES: Cc1cc(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(CC(=O)c5ccnc(F)c5)cn4n3)CC2)no1
• InChI: InChI=1S/C32H28F2N8O2/c1-20-14-25(39-44-20)17-40-12-9-26(10-13-40)41-19-36-31(21-2-4-23(33)5-3-21)32(41)27-6-7-30-37-24(18-42(30)38-27)16-28(43)22-8-11-35-29(34)15-22/h2-8,11,14-15,18-19,26H,9-10,12-13,16-17H2,1H3
• InChIKey: ZELQORPSQRHTHJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 107.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	5.49
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-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 162097640) is 2-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is Cc1cc(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(CC(=O)c5ccnc(F)c5)cn4n3)CC2)no1.

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

The InChIKey is ZELQORPSQRHTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N8O2/c1-20-14-25(39-44-20)17-40-12-9-26(10-13-40)41-19-36-31(21-2-4-23(33)5-3-21)32(41)27-6-7-30-37-24(18-42(30)38-27)16-28(43)22-8-11-35-29(34)15-22/h2-8,11,14-15,18-19,26H,9-10,12-13,16-17H2,1H3.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-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 594.63 g/mol, XLogP of 5.49, 8 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-[(5-methyl-1,2-oxazol-3-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 162097640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).