(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

C29H29F6N5O — CID 142620194

IUPAC(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
SMILESC[C@H]1c2cn(C3CC3)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1
InChIInChI=1S/C29H29F6N5O/c1-17-22-16-39(19-9-10-19)36-27(22)38(15-18-5-2-3-7-23(18)29(33,34)35)28(41)40(17)20-11-13-37(14-12-20)25-21(26(31)32)6-4-8-24(25)30/h2-8,16-17,19-20,26H,9-15H2,1H3/t17-/m0/s1
InChIKeyZBVAKTWHJLCYOA-KRWDZBQOSA-N
MW577.57 g/mol
LogP7.49
Rot. Bonds6

About (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

(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 (PubChem CID 142620194) has the molecular formula C29H29F6N5O and a molecular weight of 577.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142620194
Molecular FormulaC29H29F6N5O
Molecular Weight577.57 g/mol
Exact Mass577.23
IUPAC Name(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
SMILESC[C@H]1c2cn(C3CC3)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1
InChIInChI=1S/C29H29F6N5O/c1-17-22-16-39(19-9-10-19)36-27(22)38(15-18-5-2-3-7-23(18)29(33,34)35)28(41)40(17)20-11-13-37(14-12-20)25-21(26(31)32)6-4-8-24(25)30/h2-8,16-17,19-20,26H,9-15H2,1H3/t17-/m0/s1
InChIKeyZBVAKTWHJLCYOA-KRWDZBQOSA-N
XLogP7.49
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
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
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
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]-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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2cn(C3CC3)nc2N(Cc2ccccc2C(F)(F)F)C(=O)N1C1CCN(c2c(F)cccc2C(F)F)CC1.
What is the InChIKey of (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?
The InChIKey is ZBVAKTWHJLCYOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29F6N5O/c1-17-22-16-39(19-9-10-19)36-27(22)38(15-18-5-2-3-7-23(18)29(33,34)35)28(41)40(17)20-11-13-37(14-12-20)25-21(26(31)32)6-4-8-24(25)30/h2-8,16-17,19-20,26H,9-15H2,1H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.57 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142620194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).