[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate

C22H26F6N4O4S — CID 86710620

IUPAC[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
SMILESCN(c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H26F6N4O4S/c1-19(2)11-13(12-20(3,4)31-19)32(5)18-9-8-16(29-30-18)15-7-6-14(10-17(15)35-21(23,24)25)36-37(33,34)22(26,27)28/h6-10,13,31H,11-12H2,1-5H3
InChIKeyACAGFLBCLYSTJA-UHFFFAOYSA-N
MW556.53 g/mol
LogP5.02
Rot. Bonds6

About [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate

[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate (PubChem CID 86710620) has the molecular formula C22H26F6N4O4S and a molecular weight of 556.53 g/mol. Its IUPAC name is [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
PubChem CID86710620
Molecular FormulaC22H26F6N4O4S
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC Name[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
SMILESCN(c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H26F6N4O4S/c1-19(2)11-13(12-20(3,4)31-19)32(5)18-9-8-16(29-30-18)15-7-6-14(10-17(15)35-21(23,24)25)36-37(33,34)22(26,27)28/h6-10,13,31H,11-12H2,1-5H3
InChIKeyACAGFLBCLYSTJA-UHFFFAOYSA-N
XLogP5.02
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate (CID 86710620) is [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate is CN(c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC(F)(F)F)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is ACAGFLBCLYSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4O4S/c1-19(2)11-13(12-20(3,4)31-19)32(5)18-9-8-16(29-30-18)15-7-6-14(10-17(15)35-21(23,24)25)36-37(33,34)22(26,27)28/h6-10,13,31H,11-12H2,1-5H3.
What are the key properties of [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate?
[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 556.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86710620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).