8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid

C31H40FN5O3 — CID 144817566

About 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid (PubChem CID 144817566) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid
• PubChem CID: 144817566
• Molecular Formula: C31H40FN5O3
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.31
• IUPAC Name: 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid
• SMILES: C=C(C1CC(C(=O)O)C1)N1CCN(C)C(C)(C)C1.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12
• InChI: InChI=1S/C17H16FN3O.C14H24N2O2/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-10(11-7-12(8-11)13(17)18)16-6-5-15(4)14(2,3)9-16/h4-10H,1-3H3;11-12H,1,5-9H2,2-4H3,(H,17,18)
• InChIKey: OJUBDLFNVRISHU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.28
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 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid (CID 144817566) is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid is C=C(C1CC(C(=O)O)C1)N1CCN(C)C(C)(C)C1.CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C=O)nc12.

What is the InChIKey of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid?

The InChIKey is OJUBDLFNVRISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.C14H24N2O2/c1-17(2,3)14-8-15(11-4-6-12(18)7-5-11)20-21-9-13(10-22)19-16(14)21;1-10(11-7-12(8-11)13(17)18)16-6-5-15(4)14(2,3)9-16/h4-10H,1-3H3;11-12H,1,5-9H2,2-4H3,(H,17,18).

What are the key properties of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid?

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid has a molecular weight of 549.69 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 144817566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).