2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

C27H28F4N6O — CID 142620230

IUPAC2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C4CC4)nc3N(Cc3ncccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H28F4N6O/c1-17-4-2-6-22(28)24(17)34-12-9-19(10-13-34)35-14-18-15-37(20-7-8-20)33-25(18)36(26(35)38)16-23-21(27(29,30)31)5-3-11-32-23/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3
InChIKeyYAYKESZRMMFKSE-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.69
Rot. Bonds5

About 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620230) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID142620230
Molecular FormulaC27H28F4N6O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C4CC4)nc3N(Cc3ncccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H28F4N6O/c1-17-4-2-6-22(28)24(17)34-12-9-19(10-13-34)35-14-18-15-37(20-7-8-20)33-25(18)36(26(35)38)16-23-21(27(29,30)31)5-3-11-32-23/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3
InChIKeyYAYKESZRMMFKSE-UHFFFAOYSA-N
XLogP5.69
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one with MolForge

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Related Compounds

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-N,N-dimethyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidine-2-carboxamide
CID 142620318
2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620285
(4S)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2,4-dimethyl-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620054
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-fluoropropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155284099
2-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]propanenitrile
CID 142620135
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150714723
7-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620013
2-methylpropyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
CID 142620231
2-(1-aminopropan-2-yl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 166058204
2-[2-[cyclopropyl(methyl)amino]ethyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620217
2-[(1-fluorocyclopropyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620021
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150714722

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620230) is 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(C4CC4)nc3N(Cc3ncccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is YAYKESZRMMFKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O/c1-17-4-2-6-22(28)24(17)34-12-9-19(10-13-34)35-14-18-15-37(20-7-8-20)33-25(18)36(26(35)38)16-23-21(27(29,30)31)5-3-11-32-23/h2-6,11,15,19-20H,7-10,12-14,16H2,1H3.
What are the key properties of 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 528.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).