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

C22H29F3N4O4S — CID 86710574

IUPAC[3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C22H29F3N4O4S/c1-20(2)12-14(13-21(3,4)28-20)29(5)19-10-9-17(26-27-19)16-8-7-15(11-18(16)32-6)33-34(30,31)22(23,24)25/h7-11,14,28H,12-13H2,1-6H3
InChIKeyXBBXUQXQMUCNNJ-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.13
Rot. Bonds6

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

[3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86710574) has the molecular formula C22H29F3N4O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID86710574
Molecular FormulaC22H29F3N4O4S
Molecular Weight502.56 g/mol
Exact Mass502.19
IUPAC Name[3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C22H29F3N4O4S/c1-20(2)12-14(13-21(3,4)28-20)29(5)19-10-9-17(26-27-19)16-8-7-15(11-18(16)32-6)33-34(30,31)22(23,24)25/h7-11,14,28H,12-13H2,1-6H3
InChIKeyXBBXUQXQMUCNNJ-UHFFFAOYSA-N
XLogP4.13
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.13
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 [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate (CID 86710574) is [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1.
What is the InChIKey of [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is XBBXUQXQMUCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O4S/c1-20(2)12-14(13-21(3,4)28-20)29(5)19-10-9-17(26-27-19)16-8-7-15(11-18(16)32-6)33-34(30,31)22(23,24)25/h7-11,14,28H,12-13H2,1-6H3.
What are the key properties of [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate?
[3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 502.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86710574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).