3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine

C18H16FN3O4S — CID 71538659

IUPAC3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)CCCOc1ccc2ncc(-c3cc4c(F)cccc4o3)n2n1
InChIInChI=1S/C18H16FN3O4S/c1-27(23,24)9-3-8-25-18-7-6-17-20-11-14(22(17)21-18)16-10-12-13(19)4-2-5-15(12)26-16/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyRAPOHHXIZMPZAI-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.10
Rot. Bonds6

About 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine

3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine (PubChem CID 71538659) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine
PubChem CID71538659
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)CCCOc1ccc2ncc(-c3cc4c(F)cccc4o3)n2n1
InChIInChI=1S/C18H16FN3O4S/c1-27(23,24)9-3-8-25-18-7-6-17-20-11-14(22(17)21-18)16-10-12-13(19)4-2-5-15(12)26-16/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyRAPOHHXIZMPZAI-UHFFFAOYSA-N
XLogP3.10
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.10
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 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine (CID 71538659) is 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine is CS(=O)(=O)CCCOc1ccc2ncc(-c3cc4c(F)cccc4o3)n2n1.
What is the InChIKey of 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine?
The InChIKey is RAPOHHXIZMPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-27(23,24)9-3-8-25-18-7-6-17-20-11-14(22(17)21-18)16-10-12-13(19)4-2-5-15(12)26-16/h2,4-7,10-11H,3,8-9H2,1H3.
What are the key properties of 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine?
3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine has a molecular weight of 389.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1-benzofuran-2-yl)-6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 71538659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).