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

C23H28F3N5O5S — CID 156699246

IUPAC[3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C23H28F3N5O5S/c1-21(2)10-15(11-22(3,4)30-21)31-20-14(12-27-31)8-18(28-29-20)17-7-6-16(9-19(17)35-13-34-5)36-37(32,33)23(24,25)26/h6-9,12,15,30H,10-11,13H2,1-5H3
InChIKeyDHNLFFNEJDIKKI-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.19
Rot. Bonds7

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

[3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 156699246) has the molecular formula C23H28F3N5O5S and a molecular weight of 543.57 g/mol. Its IUPAC name is [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID156699246
Molecular FormulaC23H28F3N5O5S
Molecular Weight543.57 g/mol
Exact Mass543.18
IUPAC Name[3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C23H28F3N5O5S/c1-21(2)10-15(11-22(3,4)30-21)31-20-14(12-27-31)8-18(28-29-20)17-7-6-16(9-19(17)35-13-34-5)36-37(32,33)23(24,25)26/h6-9,12,15,30H,10-11,13H2,1-5H3
InChIKeyDHNLFFNEJDIKKI-UHFFFAOYSA-N
XLogP4.19
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate (CID 156699246) is [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1.
What is the InChIKey of [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is DHNLFFNEJDIKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O5S/c1-21(2)10-15(11-22(3,4)30-21)31-20-14(12-27-31)8-18(28-29-20)17-7-6-16(9-19(17)35-13-34-5)36-37(32,33)23(24,25)26/h6-9,12,15,30H,10-11,13H2,1-5H3.
What are the key properties of [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate?
[3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 543.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethoxy)-4-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156699246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).