3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C21H13F3N4OS — CID 78426413

IUPAC3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESFC(F)(F)Oc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIInChI=1S/C21H13F3N4OS/c22-21(23,24)29-15-6-3-5-14(11-15)26-19-8-9-20-25-12-16(28(20)27-19)18-10-13-4-1-2-7-17(13)30-18/h1-12H,(H,26,27)
InChIKeyMSRVJGRGZVQJOG-UHFFFAOYSA-N
MW426.42 g/mol
LogP6.25
Rot. Bonds4

About 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78426413) has the molecular formula C21H13F3N4OS and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID78426413
Molecular FormulaC21H13F3N4OS
Molecular Weight426.42 g/mol
Exact Mass426.08
IUPAC Name3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESFC(F)(F)Oc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIInChI=1S/C21H13F3N4OS/c22-21(23,24)29-15-6-3-5-14(11-15)26-19-8-9-20-25-12-16(28(20)27-19)18-10-13-4-1-2-7-17(13)30-18/h1-12H,(H,26,27)
InChIKeyMSRVJGRGZVQJOG-UHFFFAOYSA-N
XLogP6.25
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 78426413) is 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is FC(F)(F)Oc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is MSRVJGRGZVQJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4OS/c22-21(23,24)29-15-6-3-5-14(11-15)26-19-8-9-20-25-12-16(28(20)27-19)18-10-13-4-1-2-7-17(13)30-18/h1-12H,(H,26,27).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 426.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78426413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).