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

C22H27F3N6O5S — CID 152518033

IUPAC[3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2nnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C22H27F3N6O5S/c1-20(2)10-13(11-21(3,4)29-20)31-19-17(27-30-31)9-16(26-28-19)15-7-6-14(8-18(15)35-12-34-5)36-37(32,33)22(23,24)25/h6-9,13,29H,10-12H2,1-5H3
InChIKeyYGXYJZQLWFJWKS-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.58
Rot. Bonds7

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

[3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate (PubChem CID 152518033) has the molecular formula C22H27F3N6O5S and a molecular weight of 544.56 g/mol. Its IUPAC name is [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate
PubChem CID152518033
Molecular FormulaC22H27F3N6O5S
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Name[3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2nnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C22H27F3N6O5S/c1-20(2)10-13(11-21(3,4)29-20)31-19-17(27-30-31)9-16(26-28-19)15-7-6-14(8-18(15)35-12-34-5)36-37(32,33)22(23,24)25/h6-9,13,29H,10-12H2,1-5H3
InChIKeyYGXYJZQLWFJWKS-UHFFFAOYSA-N
XLogP3.58
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate (CID 152518033) is [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc2nnn(C3CC(C)(C)NC(C)(C)C3)c2nn1.
What is the InChIKey of [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is YGXYJZQLWFJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O5S/c1-20(2)10-13(11-21(3,4)29-20)31-19-17(27-30-31)9-16(26-28-19)15-7-6-14(8-18(15)35-12-34-5)36-37(32,33)22(23,24)25/h6-9,13,29H,10-12H2,1-5H3.
What are the key properties of [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate?
[3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 544.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethoxy)-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 152518033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).