5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol

C23H27FN8O — CID 156699082

IUPAC5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c(F)n1
InChIInChI=1S/C23H27FN8O/c1-22(2)10-14(11-23(3,4)29-22)32-21-18(26-30-32)9-17(25-27-21)15-7-6-13(8-19(15)33)16-12-31(5)28-20(16)24/h6-9,12,14,29,33H,10-11H2,1-5H3
InChIKeyINOHGYPYCHKPBM-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.62
Rot. Bonds3

About 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol

5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (PubChem CID 156699082) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
PubChem CID156699082
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c(F)n1
InChIInChI=1S/C23H27FN8O/c1-22(2)10-14(11-23(3,4)29-22)32-21-18(26-30-32)9-17(25-27-21)15-7-6-13(8-19(15)33)16-12-31(5)28-20(16)24/h6-9,12,14,29,33H,10-11H2,1-5H3
InChIKeyINOHGYPYCHKPBM-UHFFFAOYSA-N
XLogP3.62
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The IUPAC name of 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (CID 156699082) is 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The canonical SMILES for 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is Cn1cc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c(F)n1.
What is the InChIKey of 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The InChIKey is INOHGYPYCHKPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-22(2)10-14(11-23(3,4)29-22)32-21-18(26-30-32)9-17(25-27-21)15-7-6-13(8-19(15)33)16-12-31(5)28-20(16)24/h6-9,12,14,29,33H,10-11H2,1-5H3.
What are the key properties of 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol has a molecular weight of 450.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-1-methylpyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 156699082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).