(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

C26H28F4N6O — CID 142620054

About (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

(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 (PubChem CID 142620054) has the molecular formula C26H28F4N6O and a molecular weight of 516.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142620054
• Molecular Formula: C26H28F4N6O
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.23
• IUPAC Name: (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
• SMILES: Cc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ncccc3C(F)(F)F)c3nn(C)cc3[C@@H]2C)CC1
• InChI: InChI=1S/C26H28F4N6O/c1-16-6-4-8-21(27)23(16)34-12-9-18(10-13-34)36-17(2)19-14-33(3)32-24(19)35(25(36)37)15-22-20(26(28,29)30)7-5-11-31-22/h4-8,11,14,17-18H,9-10,12-13,15H2,1-3H3/t17-/m0/s1
• InChIKey: QQWFVCZMAGVWDW-KRWDZBQOSA-N
• XLogP: 5.45
• TPSA: 57.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ncccc3C(F)(F)F)c3nn(C)cc3[C@@H]2C)CC1.

What is the InChIKey of (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?

The InChIKey is QQWFVCZMAGVWDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28F4N6O/c1-16-6-4-8-21(27)23(16)34-12-9-18(10-13-34)36-17(2)19-14-33(3)32-24(19)35(25(36)37)15-22-20(26(28,29)30)7-5-11-31-22/h4-8,11,14,17-18H,9-10,12-13,15H2,1-3H3/t17-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 516.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142620054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).