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

C22H25FN8O — CID 156699233

IUPAC2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)9-17(19(23)22(3,4)29-21)31-20-16(27-30-31)8-15(26-28-20)14-6-5-12(7-18(14)32)13-10-24-25-11-13/h5-8,10-11,17,19,29,32H,9H2,1-4H3,(H,24,25)/t17-,19+/m1/s1
InChIKeyVQUSEGRUBNQBQO-MJGOQNOKSA-N
MW436.50 g/mol
LogP3.41
Rot. Bonds3

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

2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156699233) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156699233
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)9-17(19(23)22(3,4)29-21)31-20-16(27-30-31)8-15(26-28-20)14-6-5-12(7-18(14)32)13-10-24-25-11-13/h5-8,10-11,17,19,29,32H,9H2,1-4H3,(H,24,25)/t17-,19+/m1/s1
InChIKeyVQUSEGRUBNQBQO-MJGOQNOKSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 156699232
2-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156699074
2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 156699225
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
4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one
CID 156699299
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
4-[3-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1H-pyridin-2-one
CID 156699262
5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699125
5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699055
5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
CID 156699341
3-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)-5H-imidazo[4,5-c]pyridazin-6-one;hydrochloride
CID 156699216
5-(1H-imidazol-2-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699351

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 156699233) is 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is VQUSEGRUBNQBQO-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-21(2)9-17(19(23)22(3,4)29-21)31-20-16(27-30-31)8-15(26-28-20)14-6-5-12(7-18(14)32)13-10-24-25-11-13/h5-8,10-11,17,19,29,32H,9H2,1-4H3,(H,24,25)/t17-,19+/m1/s1.
What are the key properties of 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 436.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156699233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).