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

C28H30F5N5O — CID 155284099

About 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

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 (PubChem CID 155284099) has the molecular formula C28H30F5N5O and a molecular weight of 547.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155284099
• Molecular Formula: C28H30F5N5O
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.24
• IUPAC Name: 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
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)F)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C28H30F5N5O/c1-18-6-5-9-24(30)25(18)35-12-10-22(11-13-35)37-17-21-15-36(14-19(2)29)34-26(21)38(27(37)39)16-20-7-3-4-8-23(20)28(31,32)33/h3-9,15,19,22H,10-14,16-17H2,1-2H3
• InChIKey: CFLMPPNHVAAWSM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 44.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is CFLMPPNHVAAWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N5O/c1-18-6-5-9-24(30)25(18)35-12-10-22(11-13-35)37-17-21-15-36(14-19(2)29)34-26(21)38(27(37)39)16-20-7-3-4-8-23(20)28(31,32)33/h3-9,15,19,22H,10-14,16-17H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 547.57 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155284099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).