4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C25H28FN7O2 — CID 156699178

IUPAC4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C25H28FN7O2/c1-24(2)13-19(22(26)25(3,4)30-24)33-23-18(28-31-33)12-17(27-29-23)16-7-6-14(10-20(16)34)15-8-9-32(5)21(35)11-15/h6-12,19,22,30,34H,13H2,1-5H3/t19-,22-/m0/s1
InChIKeyHFBKNGRWUHFVPQ-UGKGYDQZSA-N
MW477.54 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 156699178) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID156699178
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C25H28FN7O2/c1-24(2)13-19(22(26)25(3,4)30-24)33-23-18(28-31-33)12-17(27-29-23)16-7-6-14(10-20(16)34)15-8-9-32(5)21(35)11-15/h6-12,19,22,30,34H,13H2,1-5H3/t19-,22-/m0/s1
InChIKeyHFBKNGRWUHFVPQ-UGKGYDQZSA-N
XLogP3.39
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 156699178) is 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is HFBKNGRWUHFVPQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-24(2)13-19(22(26)25(3,4)30-24)33-23-18(28-31-33)12-17(27-29-23)16-7-6-14(10-20(16)34)15-8-9-32(5)21(35)11-15/h6-12,19,22,30,34H,13H2,1-5H3/t19-,22-/m0/s1.
What are the key properties of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 477.54 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 156699178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).