(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one

C20H19F3N4O2 — CID 176821623

IUPAC(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn([C@H]3CCC(=O)N[C@@H]3C)nc2n1
InChIInChI=1S/C20H19F3N4O2/c1-10-7-13(20(21,22)23)8-16(28)18(10)14-4-3-12-9-27(26-19(12)25-14)15-5-6-17(29)24-11(15)2/h3-4,7-9,11,15,28H,5-6H2,1-2H3,(H,24,29)/t11-,15+/m1/s1
InChIKeyNAESSXJNAPDEQU-ABAIWWIYSA-N
MW404.39 g/mol
LogP3.97
Rot. Bonds2

About (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one

(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one (PubChem CID 176821623) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
PubChem CID176821623
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn([C@H]3CCC(=O)N[C@@H]3C)nc2n1
InChIInChI=1S/C20H19F3N4O2/c1-10-7-13(20(21,22)23)8-16(28)18(10)14-4-3-12-9-27(26-19(12)25-14)15-5-6-17(29)24-11(15)2/h3-4,7-9,11,15,28H,5-6H2,1-2H3,(H,24,29)/t11-,15+/m1/s1
InChIKeyNAESSXJNAPDEQU-ABAIWWIYSA-N
XLogP3.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
CID 177136205
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
CID 177136140
1-ethyl-4-[[3-(1-hydroxyethyl)-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 176821621
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
CID 177136277
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
CID 177105930
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one?
The IUPAC name of (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one (CID 176821623) is (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one.
What is the SMILES notation for (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one?
The canonical SMILES for (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn([C@H]3CCC(=O)N[C@@H]3C)nc2n1.
What is the InChIKey of (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one?
The InChIKey is NAESSXJNAPDEQU-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-10-7-13(20(21,22)23)8-16(28)18(10)14-4-3-12-9-27(26-19(12)25-14)15-5-6-17(29)24-11(15)2/h3-4,7-9,11,15,28H,5-6H2,1-2H3,(H,24,29)/t11-,15+/m1/s1.
What are the key properties of (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one?
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one has a molecular weight of 404.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one is sourced from PubChem (CID 176821623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).