ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate

C31H33F3N4O4 — CID 57406709

About ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate

ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate (PubChem CID 57406709) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate
• PubChem CID: 57406709
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c1C(F)(F)F
• InChI: InChI=1S/C31H33F3N4O4/c1-6-41-27(39)11-8-16-42-25-10-7-9-21(28(25)31(32,33)34)22-14-15-26-35-24(18-38(26)37-22)20-13-12-19(2)23(17-20)36-29(40)30(3,4)5/h7,9-10,12-15,17-18H,6,8,11,16H2,1-5H3,(H,36,40)
• InChIKey: YAFFLWLBYYQDCD-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate?

The IUPAC name of ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate (CID 57406709) is ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate?

The canonical SMILES for ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate is CCOC(=O)CCCOc1cccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c1C(F)(F)F.

What is the InChIKey of ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate?

The InChIKey is YAFFLWLBYYQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-6-41-27(39)11-8-16-42-25-10-7-9-21(28(25)31(32,33)34)22-14-15-26-35-24(18-38(26)37-22)20-13-12-19(2)23(17-20)36-29(40)30(3,4)5/h7,9-10,12-15,17-18H,6,8,11,16H2,1-5H3,(H,36,40).

What are the key properties of ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate?

ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 582.62 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 57406709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).