(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

C23H24F3N3O3S — CID 66788146

IUPAC(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
SMILESCN1[C@@H]2CCC[C@H]1CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-24-16-3-2-4-17(24)13-18(12-16)25-21-8-6-19(22-23-21)14-5-7-20-15(11-14)9-10-26-20;3-2(4,5)1(6)7/h5-11,16-18H,2-4,12-13H2,1H3;(H,6,7)/t16-,17+,18?;
InChIKeyLTJNQEHKLFJYSP-IESHXZMMSA-N
MW479.52 g/mol
LogP5.39
Rot. Bonds3

About (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

(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 (PubChem CID 66788146) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66788146
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name(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
SMILESCN1[C@@H]2CCC[C@H]1CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-24-16-3-2-4-17(24)13-18(12-16)25-21-8-6-19(22-23-21)14-5-7-20-15(11-14)9-10-26-20;3-2(4,5)1(6)7/h5-11,16-18H,2-4,12-13H2,1H3;(H,6,7)/t16-,17+,18?;
InChIKeyLTJNQEHKLFJYSP-IESHXZMMSA-N
XLogP5.39
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 25069153
[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
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
3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66840236
(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 11616396
4-[4-[6-[[(2S,3R)-2-fluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370069
3-[[6-(1-benzothiophen-5-yl)-3-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
CID 67425707
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 66908959

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H]2CCC[C@H]1CC(Oc1ccc(-c3ccc4sccc4c3)nn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is LTJNQEHKLFJYSP-IESHXZMMSA-N. The full InChI is InChI=1S/C21H23N3OS.C2HF3O2/c1-24-16-3-2-4-17(24)13-18(12-16)25-21-8-6-19(22-23-21)14-5-7-20-15(11-14)9-10-26-20;3-2(4,5)1(6)7/h5-11,16-18H,2-4,12-13H2,1H3;(H,6,7)/t16-,17+,18?;.
What are the key properties of (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?
(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 has a molecular weight of 479.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66788146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).