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

C22H25FN8O — CID 153382783

IUPAC4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4cc(O)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-6-19(32)14(5-16(15)23)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25)
InChIKeyNKDRVWDDKGMPCZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.60
Rot. Bonds3

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

4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (PubChem CID 153382783) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
PubChem CID153382783
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4cc(O)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-6-19(32)14(5-16(15)23)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25)
InChIKeyNKDRVWDDKGMPCZ-UHFFFAOYSA-N
XLogP3.60
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The IUPAC name of 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (CID 153382783) is 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The canonical SMILES for 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is CC1(C)CC(n2nnc3cc(-c4cc(O)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1.
What is the InChIKey of 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The InChIKey is NKDRVWDDKGMPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-6-19(32)14(5-16(15)23)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25).
What are the key properties of 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol has a molecular weight of 436.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1H-pyrazol-4-yl)-5-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 153382783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).