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

C28H28BrF6N5O — CID 142620013

IUPAC7-[[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
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)(F)F)nc3N(Cc3c(Br)cccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H28BrF6N5O/c1-17-5-3-8-23(30)24(17)37-11-9-19(10-12-37)39-14-18-13-38(16-27(2,31)32)36-25(18)40(26(39)41)15-20-21(28(33,34)35)6-4-7-22(20)29/h3-8,13,19H,9-12,14-16H2,1-2H3
InChIKeyDDXXQAIKGKZHFE-UHFFFAOYSA-N
MW644.46 g/mol
LogP7.38
Rot. Bonds6

About 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

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 (PubChem CID 142620013) has the molecular formula C28H28BrF6N5O and a molecular weight of 644.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID142620013
Molecular FormulaC28H28BrF6N5O
Molecular Weight644.46 g/mol
Exact Mass643.14
IUPAC Name7-[[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
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)(F)F)nc3N(Cc3c(Br)cccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H28BrF6N5O/c1-17-5-3-8-23(30)24(17)37-11-9-19(10-12-37)39-14-18-13-38(16-27(2,31)32)36-25(18)40(26(39)41)15-20-21(28(33,34)35)6-4-7-22(20)29/h3-8,13,19H,9-12,14-16H2,1-2H3
InChIKeyDDXXQAIKGKZHFE-UHFFFAOYSA-N
XLogP7.38
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620188
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620237
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
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
methyl 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]-2-methylpropanoate
CID 142620241
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
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]-N,N-dimethyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidine-2-carboxamide
CID 142620318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)(F)F)nc3N(Cc3c(Br)cccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is DDXXQAIKGKZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrF6N5O/c1-17-5-3-8-23(30)24(17)37-11-9-19(10-12-37)39-14-18-13-38(16-27(2,31)32)36-25(18)40(26(39)41)15-20-21(28(33,34)35)6-4-7-22(20)29/h3-8,13,19H,9-12,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 644.46 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142620013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).