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

C29H32F5N5O — CID 142620080

IUPAC6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3c(cnn3CC(C)(C)F)N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C29H32F5N5O/c1-19-7-6-10-23(30)26(19)36-13-11-21(12-14-36)37-17-25-24(15-35-39(25)18-28(2,3)31)38(27(37)40)16-20-8-4-5-9-22(20)29(32,33)34/h4-10,15,21H,11-14,16-18H2,1-3H3
InChIKeyPKTKSNODRJYXTC-UHFFFAOYSA-N
MW561.60 g/mol
LogP6.71
Rot. Bonds6

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

6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one (PubChem CID 142620080) has the molecular formula C29H32F5N5O and a molecular weight of 561.60 g/mol. Its IUPAC name is 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
PubChem CID142620080
Molecular FormulaC29H32F5N5O
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC Name6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3c(cnn3CC(C)(C)F)N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C29H32F5N5O/c1-19-7-6-10-23(30)26(19)36-13-11-21(12-14-36)37-17-25-24(15-35-39(25)18-28(2,3)31)38(27(37)40)16-20-8-4-5-9-22(20)29(32,33)34/h4-10,15,21H,11-14,16-18H2,1-3H3
InChIKeyPKTKSNODRJYXTC-UHFFFAOYSA-N
XLogP6.71
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 155284135
2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620062
2-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620288
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
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
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-(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 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one (CID 142620080) is 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one is Cc1cccc(F)c1N1CCC(N2Cc3c(cnn3CC(C)(C)F)N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The InChIKey is PKTKSNODRJYXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O/c1-19-7-6-10-23(30)26(19)36-13-11-21(12-14-36)37-17-25-24(15-35-39(25)18-28(2,3)31)38(27(37)40)16-20-8-4-5-9-22(20)29(32,33)34/h4-10,15,21H,11-14,16-18H2,1-3H3.
What are the key properties of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one has a molecular weight of 561.60 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 142620080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).