2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol

C23H25F3N8O — CID 156699127

IUPAC2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5C(F)(F)F)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C23H25F3N8O/c1-21(2)9-13(10-22(3,4)32-21)34-20-17(29-33-34)8-16(28-31-20)14-6-5-12(7-18(14)35)15-11-27-30-19(15)23(24,25)26/h5-8,11,13,32,35H,9-10H2,1-4H3,(H,27,30)
InChIKeyWLFWIKNAYJZCCO-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.48
Rot. Bonds3

About 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol

2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol (PubChem CID 156699127) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol
PubChem CID156699127
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5C(F)(F)F)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C23H25F3N8O/c1-21(2)9-13(10-22(3,4)32-21)34-20-17(29-33-34)8-16(28-31-20)14-6-5-12(7-18(14)35)15-11-27-30-19(15)23(24,25)26/h5-8,11,13,32,35H,9-10H2,1-4H3,(H,27,30)
InChIKeyWLFWIKNAYJZCCO-UHFFFAOYSA-N
XLogP4.48
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol?
The IUPAC name of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol (CID 156699127) is 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol?
The canonical SMILES for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol is CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5C(F)(F)F)cc4O)nnc32)CC(C)(C)N1.
What is the InChIKey of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol?
The InChIKey is WLFWIKNAYJZCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-21(2)9-13(10-22(3,4)32-21)34-20-17(29-33-34)8-16(28-31-20)14-6-5-12(7-18(14)35)15-11-27-30-19(15)23(24,25)26/h5-8,11,13,32,35H,9-10H2,1-4H3,(H,27,30).
What are the key properties of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol?
2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol has a molecular weight of 486.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol is sourced from PubChem (CID 156699127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).