About 2-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
2-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620041) has the molecular formula C28H31F4N5O2
and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-(ethoxymethyl)-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-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
|---|
| PubChem CID | 142620041 |
|---|
| Molecular Formula | C28H31F4N5O2 |
|---|
| Molecular Weight | 545.58 g/mol |
|---|
| Exact Mass | 545.24 |
|---|
| IUPAC Name | 2-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
|---|
| SMILES | CCOCn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2 |
|---|
| InChI | InChI=1S/C28H31F4N5O2/c1-3-39-18-35-15-21-17-36(22-11-13-34(14-12-22)25-19(2)7-6-10-24(25)29)27(38)37(26(21)33-35)16-20-8-4-5-9-23(20)28(30,31)32/h4-10,15,22H,3,11-14,16-18H2,1-2H3 |
|---|
| InChIKey | XLVJTZDTWKYSED-UHFFFAOYSA-N |
|---|
| XLogP | 5.95 |
|---|
| TPSA | 53.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.58 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(ethoxymethyl)-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-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620041) is 2-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is CCOCn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2.
What is the InChIKey of 2-(ethoxymethyl)-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 XLVJTZDTWKYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-3-39-18-35-15-21-17-36(22-11-13-34(14-12-22)25-19(2)7-6-10-24(25)29)27(38)37(26(21)33-35)16-20-8-4-5-9-23(20)28(30,31)32/h4-10,15,22H,3,11-14,16-18H2,1-2H3.
What are the key properties of 2-(ethoxymethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
2-(ethoxymethyl)-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 545.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-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 142620041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).