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

C25H23F4N5O2 — CID 162661617

IUPAC1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H23F4N5O2/c26-19-5-7-20(8-6-19)34-22-21(13-31-34)23(35)33(16-30-22)15-24(36)9-11-32(12-10-24)14-17-1-3-18(4-2-17)25(27,28)29/h1-8,13,16,36H,9-12,14-15H2
InChIKeyCVXTYLXPIQMOTO-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.77
Rot. Bonds5

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

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162661617) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162661617
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H23F4N5O2/c26-19-5-7-20(8-6-19)34-22-21(13-31-34)23(35)33(16-30-22)15-24(36)9-11-32(12-10-24)14-17-1-3-18(4-2-17)25(27,28)29/h1-8,13,16,36H,9-12,14-15H2
InChIKeyCVXTYLXPIQMOTO-UHFFFAOYSA-N
XLogP3.77
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
1-(4-Fluorophenyl)-6-methyl-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3242334
5-amino-N-(2-((N-ethyl-2,6-difluorobenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24809711
5-Amino-N-[2-({ethyl[(2-fluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24958028
5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961686
5-amino-N-(2-((2,6-difluoro-N-(2-hydroxyethyl)benzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 25028373
5-Amino-N-[2-({[(2,6-difluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570223
5-Amino-N-(2-{[[(2,6-difluorophenyl)carbonyl](methyl)amino]methyl}-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570224
5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570275
6-[2-(3-Fluorophenyl)ethyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258853

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 162661617) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CVXTYLXPIQMOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c26-19-5-7-20(8-6-19)34-22-21(13-31-34)23(35)33(16-30-22)15-24(36)9-11-32(12-10-24)14-17-1-3-18(4-2-17)25(27,28)29/h1-8,13,16,36H,9-12,14-15H2.
What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 501.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162661617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).