[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate

C32H48F3N5O6SSi — CID 156699186

IUPAC[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1-c1cc2c(OS(=O)(=O)C(F)(F)F)nn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C32H48F3N5O6SSi/c1-19(2)48(20(3)4,21(5)6)46-23-12-13-24(27(14-23)44-18-43-11)26-15-25-28(37-36-26)40(22-16-30(7,8)39-31(9,10)17-22)38-29(25)45-47(41,42)32(33,34)35/h12-15,19-22,39H,16-18H2,1-11H3
InChIKeyNWHWNQQAGIJHTA-UHFFFAOYSA-N
MW715.91 g/mol
LogP7.74
Rot. Bonds12

About [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate

[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate (PubChem CID 156699186) has the molecular formula C32H48F3N5O6SSi and a molecular weight of 715.91 g/mol. Its IUPAC name is [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate
PubChem CID156699186
Molecular FormulaC32H48F3N5O6SSi
Molecular Weight715.91 g/mol
Exact Mass715.30
IUPAC Name[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate
SMILESCOCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1-c1cc2c(OS(=O)(=O)C(F)(F)F)nn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C32H48F3N5O6SSi/c1-19(2)48(20(3)4,21(5)6)46-23-12-13-24(27(14-23)44-18-43-11)26-15-25-28(37-36-26)40(22-16-30(7,8)39-31(9,10)17-22)38-29(25)45-47(41,42)32(33,34)35/h12-15,19-22,39H,16-18H2,1-11H3
InChIKeyNWHWNQQAGIJHTA-UHFFFAOYSA-N
XLogP7.74
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate (CID 156699186) is [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate is COCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1-c1cc2c(OS(=O)(=O)C(F)(F)F)nn(C3CC(C)(C)NC(C)(C)C3)c2nn1.
What is the InChIKey of [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate?
The InChIKey is NWHWNQQAGIJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F3N5O6SSi/c1-19(2)48(20(3)4,21(5)6)46-23-12-13-24(27(14-23)44-18-43-11)26-15-25-28(37-36-26)40(22-16-30(7,8)39-31(9,10)17-22)38-29(25)45-47(41,42)32(33,34)35/h12-15,19-22,39H,16-18H2,1-11H3.
What are the key properties of [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate?
[5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate has a molecular weight of 715.91 g/mol, XLogP of 7.74, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(methoxymethoxy)-4-tri(propan-2-yl)silyloxyphenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156699186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).