6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone

C27H33FN8O2 — CID 144817831

About 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone

6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 144817831) has the molecular formula C27H33FN8O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
• PubChem CID: 144817831
• Molecular Formula: C27H33FN8O2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.27
• IUPAC Name: 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ncn[nH]2)CC1(C)C.Cc1cc(-c2cc(C(C)C)c3nc(C=O)cn3n2)ccc1F
• InChI: InChI=1S/C17H16FN3O.C10H17N5O/c1-10(2)14-7-16(12-4-5-15(18)11(3)6-12)20-21-8-13(9-22)19-17(14)21;1-10(2)6-15(5-4-14(10)3)9(16)8-11-7-12-13-8/h4-10H,1-3H3;7H,4-6H2,1-3H3,(H,11,12,13)
• InChIKey: VTZLFPFYQXPPKO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The IUPAC name of 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 144817831) is 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone.

What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ncn[nH]2)CC1(C)C.Cc1cc(-c2cc(C(C)C)c3nc(C=O)cn3n2)ccc1F.

What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The InChIKey is VTZLFPFYQXPPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.C10H17N5O/c1-10(2)14-7-16(12-4-5-15(18)11(3)6-12)20-21-8-13(9-22)19-17(14)21;1-10(2)6-15(5-4-14(10)3)9(16)8-11-7-12-13-8/h4-10H,1-3H3;7H,4-6H2,1-3H3,(H,11,12,13).

What are the key properties of 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 520.61 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1H-1,2,4-triazol-5-yl-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 144817831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).