(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

C27H29F5N6O2 — CID 142620249

IUPAC(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
SMILESCOc1nccc(C(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3nn(C)cc3[C@H]2C)CC1
InChIInChI=1S/C27H29F5N6O2/c1-16-20-15-35(2)34-24(20)37(14-17-6-4-5-7-21(17)27(30,31)32)26(39)38(16)18-9-12-36(13-10-18)22-19(23(28)29)8-11-33-25(22)40-3/h4-8,11,15-16,18,23H,9-10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyNBJQRNBWMJEJIR-MRXNPFEDSA-N
MW564.56 g/mol
LogP5.95
Rot. Bonds6

About (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

(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 (PubChem CID 142620249) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142620249
Molecular FormulaC27H29F5N6O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name(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
SMILESCOc1nccc(C(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3nn(C)cc3[C@H]2C)CC1
InChIInChI=1S/C27H29F5N6O2/c1-16-20-15-35(2)34-24(20)37(14-17-6-4-5-7-21(17)27(30,31)32)26(39)38(16)18-9-12-36(13-10-18)22-19(23(28)29)8-11-33-25(22)40-3/h4-8,11,15-16,18,23H,9-10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyNBJQRNBWMJEJIR-MRXNPFEDSA-N
XLogP5.95
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
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
(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
(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
(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
3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331656
1-cyclopropyl-4-[(2-cyclopropylphenyl)methyl]-6-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-7-methyl-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 166058229
1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058338
1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile
CID 166058308
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-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nccc(C(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3nn(C)cc3[C@H]2C)CC1.
What is the InChIKey of (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?
The InChIKey is NBJQRNBWMJEJIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c1-16-20-15-35(2)34-24(20)37(14-17-6-4-5-7-21(17)27(30,31)32)26(39)38(16)18-9-12-36(13-10-18)22-19(23(28)29)8-11-33-25(22)40-3/h4-8,11,15-16,18,23H,9-10,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.56 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142620249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).