2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

C28H29F6N5O — CID 142620206

About 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620206) has the molecular formula C28H29F6N5O and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• PubChem CID: 142620206
• Molecular Formula: C28H29F6N5O
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)(F)F)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C28H29F6N5O/c1-18-6-5-9-23(29)24(18)36-12-10-21(11-13-36)38-16-20-14-37(17-27(2,30)31)35-25(20)39(26(38)40)15-19-7-3-4-8-22(19)28(32,33)34/h3-9,14,21H,10-13,15-17H2,1-2H3
• InChIKey: YPWBQOVYMUEXJT-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 44.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The IUPAC name of 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620206) is 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

What is the SMILES notation for 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The canonical SMILES for 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)(F)F)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The InChIKey is YPWBQOVYMUEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O/c1-18-6-5-9-23(29)24(18)36-12-10-21(11-13-36)38-16-20-14-37(17-27(2,30)31)35-25(20)39(26(38)40)15-19-7-3-4-8-22(19)28(32,33)34/h3-9,14,21H,10-13,15-17H2,1-2H3.

What are the key properties of 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 565.56 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).