2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one

C67H74FN23O4 — CID 158176426

IUPAC2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)CCN1.C[C@]12CC[C@](C)(CC(n3nnc4cc(-c5ccc(-c6cn[nH]c6)cc5O)nnc43)C1)N2.Cn1ccc(-c2cc(O)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1=O
InChIInChI=1S/C25H28FN7O2.C22H24N8O.C20H22N8O/c1-24(2)12-15(13-25(3,4)30-24)33-23-20(28-31-33)11-19(27-29-23)17-9-18(26)16(10-21(17)34)14-6-7-32(5)22(35)8-14;1-21-5-6-22(2,28-21)10-15(9-21)30-20-18(26-29-30)8-17(25-27-20)16-4-3-13(7-19(16)31)14-11-23-24-12-14;1-20(2)9-14(5-6-21-20)28-19-17(25-27-28)8-16(24-26-19)15-4-3-12(7-18(15)29)13-10-22-23-11-13/h6-11,15,30,34H,12-13H2,1-5H3;3-4,7-8,11-12,15,28,31H,5-6,9-10H2,1-2H3,(H,23,24);3-4,7-8,10-11,14,21,29H,5-6,9H2,1-2H3,(H,22,23)/t;15?,21-,22+;
InChIKeyFYAZMSQYBKCBET-DDLGZRJSSA-N
MW1284.48 g/mol
LogP9.49
Rot. Bonds9

About 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one

2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 158176426) has the molecular formula C67H74FN23O4 and a molecular weight of 1284.48 g/mol. Its IUPAC name is 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one
PubChem CID158176426
Molecular FormulaC67H74FN23O4
Molecular Weight1284.48 g/mol
Exact Mass1283.63
IUPAC Name2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)CCN1.C[C@]12CC[C@](C)(CC(n3nnc4cc(-c5ccc(-c6cn[nH]c6)cc5O)nnc43)C1)N2.Cn1ccc(-c2cc(O)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1=O
InChIInChI=1S/C25H28FN7O2.C22H24N8O.C20H22N8O/c1-24(2)12-15(13-25(3,4)30-24)33-23-20(28-31-33)11-19(27-29-23)17-9-18(26)16(10-21(17)34)14-6-7-32(5)22(35)8-14;1-21-5-6-22(2,28-21)10-15(9-21)30-20-18(26-29-30)8-17(25-27-20)16-4-3-13(7-19(16)31)14-11-23-24-12-14;1-20(2)9-14(5-6-21-20)28-19-17(25-27-28)8-16(24-26-19)15-4-3-12(7-18(15)29)13-10-22-23-11-13/h6-11,15,30,34H,12-13H2,1-5H3;3-4,7-8,11-12,15,28,31H,5-6,9-10H2,1-2H3,(H,23,24);3-4,7-8,10-11,14,21,29H,5-6,9H2,1-2H3,(H,22,23)/t;15?,21-,22+;
InChIKeyFYAZMSQYBKCBET-DDLGZRJSSA-N
XLogP9.49
TPSA345.61 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.48
LogP ≤ 59.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one (CID 158176426) is 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one is CC1(C)CC(n2nnc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc32)CCN1.C[C@]12CC[C@](C)(CC(n3nnc4cc(-c5ccc(-c6cn[nH]c6)cc5O)nnc43)C1)N2.Cn1ccc(-c2cc(O)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1=O.
What is the InChIKey of 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is FYAZMSQYBKCBET-DDLGZRJSSA-N. The full InChI is InChI=1S/C25H28FN7O2.C22H24N8O.C20H22N8O/c1-24(2)12-15(13-25(3,4)30-24)33-23-20(28-31-33)11-19(27-29-23)17-9-18(26)16(10-21(17)34)14-6-7-32(5)22(35)8-14;1-21-5-6-22(2,28-21)10-15(9-21)30-20-18(26-29-30)8-17(25-27-20)16-4-3-13(7-19(16)31)14-11-23-24-12-14;1-20(2)9-14(5-6-21-20)28-19-17(25-27-28)8-16(24-26-19)15-4-3-12(7-18(15)29)13-10-22-23-11-13/h6-11,15,30,34H,12-13H2,1-5H3;3-4,7-8,11-12,15,28,31H,5-6,9-10H2,1-2H3,(H,23,24);3-4,7-8,10-11,14,21,29H,5-6,9H2,1-2H3,(H,22,23)/t;15?,21-,22+;.
What are the key properties of 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one?
2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 1284.48 g/mol, XLogP of 9.49, 9 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;4-[2-fluoro-5-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 158176426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).