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

C23H26F3N5O3 — CID 134451138

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C(F)(F)F)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H26F3N5O3/c1-15(16-6-4-3-5-7-16)12-17(32)30-10-8-22(34,9-11-30)13-31-14-27-18-19(21(31)33)28-29(2)20(18)23(24,25)26/h3-7,14-15,34H,8-13H2,1-2H3/t15-/m1/s1
InChIKeyFVXOVIARIHNBSE-OAHLLOKOSA-N
MW477.49 g/mol
LogP2.70
Rot. Bonds5

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

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451138) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451138
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C(F)(F)F)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H26F3N5O3/c1-15(16-6-4-3-5-7-16)12-17(32)30-10-8-22(34,9-11-30)13-31-14-27-18-19(21(31)33)28-29(2)20(18)23(24,25)26/h3-7,14-15,34H,8-13H2,1-2H3/t15-/m1/s1
InChIKeyFVXOVIARIHNBSE-OAHLLOKOSA-N
XLogP2.70
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Usp7-IN-3
CID 131750088
1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137305682
(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-(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-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one (CID 134451138) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C(F)(F)F)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is FVXOVIARIHNBSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-15(16-6-4-3-5-7-16)12-17(32)30-10-8-22(34,9-11-30)13-31-14-27-18-19(21(31)33)28-29(2)20(18)23(24,25)26/h3-7,14-15,34H,8-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 477.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).