6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride

C22H25ClF2N8 — CID 156699155

IUPAC6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c(F)c4F)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C22H24F2N8.ClH/c1-21(2)8-13(9-22(3,4)30-21)32-20-17(28-31-32)7-16(27-29-20)15-6-5-14(18(23)19(15)24)12-10-25-26-11-12;/h5-7,10-11,13,30H,8-9H2,1-4H3,(H,25,26);1H
InChIKeyIREAYQFNGXKJGZ-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.46
Rot. Bonds3

About 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride

6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride (PubChem CID 156699155) has the molecular formula C22H25ClF2N8 and a molecular weight of 474.95 g/mol. Its IUPAC name is 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride.

Molecular Properties

Compound Name6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride
PubChem CID156699155
Molecular FormulaC22H25ClF2N8
Molecular Weight474.95 g/mol
Exact Mass474.19
IUPAC Name6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c(F)c4F)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C22H24F2N8.ClH/c1-21(2)8-13(9-22(3,4)30-21)32-20-17(28-31-32)7-16(27-29-20)15-6-5-14(18(23)19(15)24)12-10-25-26-11-12;/h5-7,10-11,13,30H,8-9H2,1-4H3,(H,25,26);1H
InChIKeyIREAYQFNGXKJGZ-UHFFFAOYSA-N
XLogP4.46
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride?
The IUPAC name of 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride (CID 156699155) is 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride.
What is the SMILES notation for 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride?
The canonical SMILES for 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride is CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)c(F)c4F)nnc32)CC(C)(C)N1.Cl.
What is the InChIKey of 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride?
The InChIKey is IREAYQFNGXKJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8.ClH/c1-21(2)8-13(9-22(3,4)30-21)32-20-17(28-31-32)7-16(27-29-20)15-6-5-14(18(23)19(15)24)12-10-25-26-11-12;/h5-7,10-11,13,30H,8-9H2,1-4H3,(H,25,26);1H.
What are the key properties of 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride?
6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride has a molecular weight of 474.95 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride is sourced from PubChem (CID 156699155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).