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

C28H28F4N6O — CID 142620135

About 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

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 (PubChem CID 142620135) has the molecular formula C28H28F4N6O and a molecular weight of 540.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142620135
• Molecular Formula: C28H28F4N6O
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.23
• IUPAC Name: 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
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(C(C)C#N)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C28H28F4N6O/c1-18-6-5-9-24(29)25(18)35-12-10-22(11-13-35)36-16-21-17-38(19(2)14-33)34-26(21)37(27(36)39)15-20-7-3-4-8-23(20)28(30,31)32/h3-9,17,19,22H,10-13,15-16H2,1-2H3
• InChIKey: SJIBSEWFFCLGQH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 68.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(F)c1N1CCC(N2Cc3cn(C(C)C#N)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 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?

The InChIKey is SJIBSEWFFCLGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O/c1-18-6-5-9-24(29)25(18)35-12-10-22(11-13-35)36-16-21-17-38(19(2)14-33)34-26(21)37(27(36)39)15-20-7-3-4-8-23(20)28(30,31)32/h3-9,17,19,22H,10-13,15-16H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 540.57 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142620135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).