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

C22H27Cl2FN8O — CID 156699232

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;dihydrochloride
SMILESCC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C22H25FN8O.2ClH/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);2*1H/t17-,19+;;/m1../s1
InChIKeySJMHUDHZRZXHDR-QFZUCXBQSA-N
MW509.42 g/mol
LogP4.26
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;dihydrochloride

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 (PubChem CID 156699232) has the molecular formula C22H27Cl2FN8O and a molecular weight of 509.42 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;dihydrochloride.

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;dihydrochloride
PubChem CID156699232
Molecular FormulaC22H27Cl2FN8O
Molecular Weight509.42 g/mol
Exact Mass508.17
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;dihydrochloride
SMILESCC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C22H25FN8O.2ClH/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);2*1H/t17-,19+;;/m1../s1
InChIKeySJMHUDHZRZXHDR-QFZUCXBQSA-N
XLogP4.26
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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;dihydrochloride?
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;dihydrochloride (CID 156699232) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CC1(C)C[C@@H](n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)[C@H](F)C(C)(C)N1.Cl.Cl.
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;dihydrochloride?
The InChIKey is SJMHUDHZRZXHDR-QFZUCXBQSA-N. The full InChI is InChI=1S/C22H25FN8O.2ClH/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);2*1H/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;dihydrochloride?
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 has a molecular weight of 509.42 g/mol, XLogP of 4.26, 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;dihydrochloride is sourced from PubChem (CID 156699232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).