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

C27H32FN7O2 — CID 144817526

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

6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one (PubChem CID 144817526) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one
• PubChem CID: 144817526
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one
• SMILES: CN1CCN(c2cnc[nH]2)C(=O)C1(C)C.Cc1cc(-c2cc(C(C)C)c3nc(C=O)cn3n2)ccc1F
• InChI: InChI=1S/C17H16FN3O.C10H16N4O/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)9(15)14(5-4-13(10)3)8-6-11-7-12-8/h4-10H,1-3H3;6-7H,4-5H2,1-3H3,(H,11,12)
• InChIKey: IWWUPXCALDBNNV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one?

The IUPAC name of 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one (CID 144817526) is 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one.

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

The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one is CN1CCN(c2cnc[nH]2)C(=O)C1(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;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one?

The InChIKey is IWWUPXCALDBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.C10H16N4O/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)9(15)14(5-4-13(10)3)8-6-11-7-12-8/h4-10H,1-3H3;6-7H,4-5H2,1-3H3,(H,11,12).

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

6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one has a molecular weight of 505.60 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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;1-(1H-imidazol-5-yl)-3,3,4-trimethylpiperazin-2-one is sourced from PubChem (CID 144817526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).