N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C20H17F3N4O4S — CID 71534711

About N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 71534711) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 71534711
• Molecular Formula: C20H17F3N4O4S
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.09
• IUPAC Name: N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CS(=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O4S/c1-32(29,26-19(28)20(21,22)23)10-4-9-30-18-8-7-17-24-12-14(27(17)25-18)16-11-13-5-2-3-6-15(13)31-16/h2-3,5-8,11-12H,4,9-10H2,1H3
• InChIKey: LAXOPSMOSMZQRO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 99.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
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 N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 71534711) is N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CS(=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F.

What is the InChIKey of N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is LAXOPSMOSMZQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-32(29,26-19(28)20(21,22)23)10-4-9-30-18-8-7-17-24-12-14(27(17)25-18)16-11-13-5-2-3-6-15(13)31-16/h2-3,5-8,11-12H,4,9-10H2,1H3.

What are the key properties of N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 466.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71534711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).