6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one

C56H55F7N10O8 — CID 137133797

IUPAC6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
SMILESCOc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=C1CC(Cc2ccccc2C(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2cc(OC(F)(F)F)ccc2F)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C20H19F3N2O2.C18H16F4N4O3.C18H20N4O3/c21-20(22,23)17-4-2-1-3-13(17)11-14-12-18(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;19-14-2-1-12(29-18(20,21)22)7-10(14)8-15-24-16-13(17(27)25-15)9-23-26(16)11-3-5-28-6-4-11;1-24-15-5-3-2-4-12(15)10-16-20-17-14(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13/h1-5,8,15H,6-7,9-12H2;1-2,7,9,11H,3-6,8H2,(H,24,25,27);2-5,11,13H,6-10H2,1H3,(H,20,21,23)
InChIKeyKTUBNNZDEWFERH-UHFFFAOYSA-N
MW1129.10 g/mol
LogP9.93
Rot. Bonds11

About 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one

6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 137133797) has the molecular formula C56H55F7N10O8 and a molecular weight of 1129.10 g/mol. Its IUPAC name is 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID137133797
Molecular FormulaC56H55F7N10O8
Molecular Weight1129.10 g/mol
Exact Mass1128.41
IUPAC Name6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
SMILESCOc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=C1CC(Cc2ccccc2C(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2cc(OC(F)(F)F)ccc2F)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C20H19F3N2O2.C18H16F4N4O3.C18H20N4O3/c21-20(22,23)17-4-2-1-3-13(17)11-14-12-18(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;19-14-2-1-12(29-18(20,21)22)7-10(14)8-15-24-16-13(17(27)25-15)9-23-26(16)11-3-5-28-6-4-11;1-24-15-5-3-2-4-12(15)10-16-20-17-14(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13/h1-5,8,15H,6-7,9-12H2;1-2,7,9,11H,3-6,8H2,(H,24,25,27);2-5,11,13H,6-10H2,1H3,(H,20,21,23)
InChIKeyKTUBNNZDEWFERH-UHFFFAOYSA-N
XLogP9.93
TPSA207.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.10
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one with MolForge

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Related Compounds

6-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-b]pyridine;1-(oxan-4-yl)-6-[(2-propan-2-yloxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137072526
6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
CID 137154937
1-(1-benzoylpiperidin-3-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-benzyl-1-(1-prop-1-en-2-ylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(1-prop-1-en-2-ylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-[1-(1-phenylethenyl)pyrrolidin-3-yl]-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-prop-1-en-2-ylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 157254619
2-[[4-(Cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-[(4-cyclohexyl-1-methylpyrazol-5-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 157449159
tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[difluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 157992529
6-benzyl-1-(1-methylpiperidin-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopropylmethyl)-1-(oxan-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-methylpiperidin-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one
CID 158541630
6-[[2-(furan-2-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(2-pyridazin-4-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158737235
1-(1-benzoylpiperidin-3-yl)-6-[(2-ethoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-prop-1-en-2-ylpiperidin-3-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-prop-1-en-2-ylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158878915
6-[(2-ethoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-isocyanophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158973789
1-(1-acetylpiperidin-4-yl)-6-(cyclopentylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-acetylpiperidin-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclohexylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-2-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 159775994
6-(cyclopentylmethyl)-1-(oxan-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-2-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
CID 160300882
7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyloxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;6-[[5-fluoro-2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[fluoro-(2-pyrazol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(3-methoxy-2-pyridinyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;2-[2-[[1-(4-fluoro-4-methylcyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-N,N-dimethylacetamide
CID 160814955

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?
The IUPAC name of 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (CID 137133797) is 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.
What is the SMILES notation for 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?
The canonical SMILES for 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is COc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=C1CC(Cc2ccccc2C(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2cc(OC(F)(F)F)ccc2F)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?
The InChIKey is KTUBNNZDEWFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2.C18H16F4N4O3.C18H20N4O3/c21-20(22,23)17-4-2-1-3-13(17)11-14-12-18(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;19-14-2-1-12(29-18(20,21)22)7-10(14)8-15-24-16-13(17(27)25-15)9-23-26(16)11-3-5-28-6-4-11;1-24-15-5-3-2-4-12(15)10-16-20-17-14(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13/h1-5,8,15H,6-7,9-12H2;1-2,7,9,11H,3-6,8H2,(H,24,25,27);2-5,11,13H,6-10H2,1H3,(H,20,21,23).
What are the key properties of 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?
6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 1129.10 g/mol, XLogP of 9.93, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 137133797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).