ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate

C30H32F3N5O4 — CID 67982713

About ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate

ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate (PubChem CID 67982713) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate
• PubChem CID: 67982713
• Molecular Formula: C30H32F3N5O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c(C(F)(F)F)n1
• InChI: InChI=1S/C30H32F3N5O4/c1-6-41-26(39)8-7-15-42-25-14-11-20(27(36-25)30(31,32)33)21-12-13-24-34-23(17-38(24)37-21)19-10-9-18(2)22(16-19)35-28(40)29(3,4)5/h9-14,16-17H,6-8,15H2,1-5H3,(H,35,40)
• InChIKey: CMOWVGYVOYAFHA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate?

The IUPAC name of ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate (CID 67982713) is ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate.

What is the SMILES notation for ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate?

The canonical SMILES for ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate is CCOC(=O)CCCOc1ccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c(C(F)(F)F)n1.

What is the InChIKey of ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate?

The InChIKey is CMOWVGYVOYAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-6-41-26(39)8-7-15-42-25-14-11-20(27(36-25)30(31,32)33)21-12-13-24-34-23(17-38(24)37-21)19-10-9-18(2)22(16-19)35-28(40)29(3,4)5/h9-14,16-17H,6-8,15H2,1-5H3,(H,35,40).

What are the key properties of ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate?

ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate has a molecular weight of 583.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate is sourced from PubChem (CID 67982713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).