[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate

C23H22F3N3O3S — CID 66788148

IUPAC[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C2CCCC1(OC(=O)C(F)(F)F)CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2
InChIInChI=1S/C23H22F3N3O3S/c1-29-16-3-2-9-22(29,32-21(30)23(24,25)26)13-17(12-16)31-20-7-5-18(27-28-20)14-4-6-19-15(11-14)8-10-33-19/h4-8,10-11,16-17H,2-3,9,12-13H2,1H3
InChIKeyUKMHPDUARWAFSB-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.19
Rot. Bonds4

About [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate

[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 66788148) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate
PubChem CID66788148
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C2CCCC1(OC(=O)C(F)(F)F)CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2
InChIInChI=1S/C23H22F3N3O3S/c1-29-16-3-2-9-22(29,32-21(30)23(24,25)26)13-17(12-16)31-20-7-5-18(27-28-20)14-4-6-19-15(11-14)8-10-33-19/h4-8,10-11,16-17H,2-3,9,12-13H2,1H3
InChIKeyUKMHPDUARWAFSB-UHFFFAOYSA-N
XLogP5.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66788147
(1R,5S)-3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66788146
3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 25069153
1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid
CID 66787658
(1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66787488
2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 66908971
5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indazole
CID 25069156
2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167370075
bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate
CID 66933162
2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162666196
2-[6-[[(1S,3R,5R)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369597
6-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinoline
CID 73293991

Frequently Asked Questions

What is the IUPAC name of [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate (CID 66788148) is [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate is CN1C2CCCC1(OC(=O)C(F)(F)F)CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2.
What is the InChIKey of [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UKMHPDUARWAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-29-16-3-2-9-22(29,32-21(30)23(24,25)26)13-17(12-16)31-20-7-5-18(27-28-20)14-4-6-19-15(11-14)8-10-33-19/h4-8,10-11,16-17H,2-3,9,12-13H2,1H3.
What are the key properties of [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate?
[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 477.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66788148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).