(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

C27H27F6N5O — CID 150396276

IUPAC(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESC[C@H]1c2cn(C)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1
InChIInChI=1S/C27H27F6N5O/c1-16-20-15-35(2)34-25(20)37(14-17-6-3-4-8-21(17)27(31,32)33)26(39)38(16)18-10-12-36(13-11-18)23-19(24(29)30)7-5-9-22(23)28/h3-9,15-16,18,24H,10-14H2,1-2H3/t16-/m0/s1
InChIKeyHCUIYQXJAVUWFP-INIZCTEOSA-N
MW551.54 g/mol
LogP6.69
Rot. Bonds5

About (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 150396276) has the molecular formula C27H27F6N5O and a molecular weight of 551.54 g/mol. Its IUPAC name is (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID150396276
Molecular FormulaC27H27F6N5O
Molecular Weight551.54 g/mol
Exact Mass551.21
IUPAC Name(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESC[C@H]1c2cn(C)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1
InChIInChI=1S/C27H27F6N5O/c1-16-20-15-35(2)34-25(20)37(14-17-6-3-4-8-21(17)27(31,32)33)26(39)38(16)18-10-12-36(13-11-18)23-19(24(29)30)7-5-9-22(23)28/h3-9,15-16,18,24H,10-14H2,1-2H3/t16-/m0/s1
InChIKeyHCUIYQXJAVUWFP-INIZCTEOSA-N
XLogP6.69
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one with MolForge

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Related Compounds

(4S)-2-cyclopropyl-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620194
(4R)-5-[1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620249
(4R)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 142620128
6-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydropyrazolo[4,5-d]pyrimidin-5-one
CID 166058328
(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
7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 166058275
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
1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058257
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
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-[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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 150396276) is (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is C[C@H]1c2cn(C)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1.
What is the InChIKey of (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is HCUIYQXJAVUWFP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27F6N5O/c1-16-20-15-35(2)34-25(20)37(14-17-6-3-4-8-21(17)27(31,32)33)26(39)38(16)18-10-12-36(13-11-18)23-19(24(29)30)7-5-9-22(23)28/h3-9,15-16,18,24H,10-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 551.54 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 150396276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).