5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C28H28F3N5O3 — CID 121436049

IUPAC5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H28F3N5O3/c1-19(20-6-3-2-4-7-20)14-24(37)34-12-10-27(39,11-13-34)17-35-18-32-25-23(26(35)38)16-33-36(25)22-9-5-8-21(15-22)28(29,30)31/h2-9,15-16,18-19,39H,10-14,17H2,1H3/t19-/m1/s1
InChIKeyRBYSXIABIIZEDP-LJQANCHMSA-N
MW539.56 g/mol
LogP4.15
Rot. Bonds6

About 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436049) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436049
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H28F3N5O3/c1-19(20-6-3-2-4-7-20)14-24(37)34-12-10-27(39,11-13-34)17-35-18-32-25-23(26(35)38)16-33-36(25)22-9-5-8-21(15-22)28(29,30)31/h2-9,15-16,18-19,39H,10-14,17H2,1H3/t19-/m1/s1
InChIKeyRBYSXIABIIZEDP-LJQANCHMSA-N
XLogP4.15
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
CID 159802069
5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436175
5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436210
1-(4-fluorophenyl)-5-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435744
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-8-yl]acetamide
CID 138512912
ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 145116358
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436665
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435947
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436049) is 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)CC1)c1ccccc1.
What is the InChIKey of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RBYSXIABIIZEDP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-19(20-6-3-2-4-7-20)14-24(37)34-12-10-27(39,11-13-34)17-35-18-32-25-23(26(35)38)16-33-36(25)22-9-5-8-21(15-22)28(29,30)31/h2-9,15-16,18-19,39H,10-14,17H2,1H3/t19-/m1/s1.
What are the key properties of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 539.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).