N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C21H19F3N4O4S — CID 71534713

IUPACN-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESCS(=O)(CCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O4S/c1-33(30,27-20(29)21(22,23)24)11-5-4-10-31-19-9-8-18-25-13-15(28(18)26-19)17-12-14-6-2-3-7-16(14)32-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyPTLVFZKBZYNACH-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.49
Rot. Bonds7

About N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 71534713) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
PubChem CID71534713
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC NameN-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESCS(=O)(CCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O4S/c1-33(30,27-20(29)21(22,23)24)11-5-4-10-31-19-9-8-18-25-13-15(28(18)26-19)17-12-14-6-2-3-7-16(14)32-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyPTLVFZKBZYNACH-UHFFFAOYSA-N
XLogP4.49
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 71534713) is N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CS(=O)(CCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The InChIKey is PTLVFZKBZYNACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-33(30,27-20(29)21(22,23)24)11-5-4-10-31-19-9-8-18-25-13-15(28(18)26-19)17-12-14-6-2-3-7-16(14)32-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 480.47 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71534713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).