6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one

C28H28F3N5O3 — CID 175345958

IUPAC6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)C(F)C(c4ccccc4)C(F)F)CC3)cnc2c1-c1ccccc1
InChIInChI=1S/C28H28F3N5O3/c1-34-24(19-10-6-3-7-11-19)22-23(33-34)27(38)36(17-32-22)16-28(39)12-14-35(15-13-28)26(37)21(29)20(25(30)31)18-8-4-2-5-9-18/h2-11,17,20-21,25,39H,12-16H2,1H3
InChIKeyMAXDLRIQLFZMJU-UHFFFAOYSA-N
MW539.56 g/mol
LogP3.54
Rot. Bonds7

About 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 175345958) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID175345958
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)C(F)C(c4ccccc4)C(F)F)CC3)cnc2c1-c1ccccc1
InChIInChI=1S/C28H28F3N5O3/c1-34-24(19-10-6-3-7-11-19)22-23(33-34)27(38)36(17-32-22)16-28(39)12-14-35(15-13-28)26(37)21(29)20(25(30)31)18-8-4-2-5-9-18/h2-11,17,20-21,25,39H,12-16H2,1H3
InChIKeyMAXDLRIQLFZMJU-UHFFFAOYSA-N
XLogP3.54
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

Usp7-IN-3
CID 131750088
(R)-3-(4-(Aminomethyl)phenyl)-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750078
(R)-3-Bromo-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750087
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
3-(2-Fluorophenyl)-6-((4-hydroxy-1-((R)-3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451172
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451180
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxyphenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451182
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(4-(hydroxymethyl)phenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451185
(R)-3-Ethynyl-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451218
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzamide
CID 134451266
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451274
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzonitrile
CID 134451359

Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one (CID 175345958) is 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C(F)C(c4ccccc4)C(F)F)CC3)cnc2c1-c1ccccc1.
What is the InChIKey of 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is MAXDLRIQLFZMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-34-24(19-10-6-3-7-11-19)22-23(33-34)27(38)36(17-32-22)16-28(39)12-14-35(15-13-28)26(37)21(29)20(25(30)31)18-8-4-2-5-9-18/h2-11,17,20-21,25,39H,12-16H2,1H3.
What are the key properties of 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 539.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175345958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).