2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione

C29H22FN7O3 — CID 167125864

About 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione

2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 167125864) has the molecular formula C29H22FN7O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 167125864
• Molecular Formula: C29H22FN7O3
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione
• SMILES: CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnn4cc(CN5C(=O)c6ccccc6C5=O)nc34)c2C1
• InChI: InChI=1S/C29H22FN7O3/c1-17(38)34-12-13-36-24(16-34)25(26(33-36)18-6-8-19(30)9-7-18)23-10-11-31-37-15-20(32-27(23)37)14-35-28(39)21-4-2-3-5-22(21)29(35)40/h2-11,15H,12-14,16H2,1H3
• InChIKey: UEMKGHOXUQDQRJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 105.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione (CID 167125864) is 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione is CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnn4cc(CN5C(=O)c6ccccc6C5=O)nc34)c2C1.

What is the InChIKey of 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is UEMKGHOXUQDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O3/c1-17(38)34-12-13-36-24(16-34)25(26(33-36)18-6-8-19(30)9-7-18)23-10-11-31-37-15-20(32-27(23)37)14-35-28(39)21-4-2-3-5-22(21)29(35)40/h2-11,15H,12-14,16H2,1H3.

What are the key properties of 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione?

2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 535.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167125864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).