About 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620027) has the molecular formula C29H33F4N5O3
and a molecular weight of 575.61 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-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-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| PubChem CID | 142620027 |
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| Molecular Formula | C29H33F4N5O3 |
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| Molecular Weight | 575.61 g/mol |
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| Exact Mass | 575.25 |
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| IUPAC Name | 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| SMILES | COC[C@H](O)Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2 |
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| InChI | InChI=1S/C29H33F4N5O3/c1-19-6-5-9-25(30)26(19)35-12-10-22(11-13-35)37-16-21-14-36(17-23(39)18-41-2)34-27(21)38(28(37)40)15-20-7-3-4-8-24(20)29(31,32)33/h3-9,14,22-23,39H,10-13,15-18H2,1-2H3/t23-/m1/s1 |
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| InChIKey | AFVZKSYJHBTHCW-HSZRJFAPSA-N |
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| XLogP | 4.97 |
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| TPSA | 74.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.61 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-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-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620027) is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-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-[(2R)-2-hydroxy-3-methoxypropyl]-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-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is COC[C@H](O)Cn1cc2c(n1)N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3F)CC1)C2.
What is the InChIKey of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is AFVZKSYJHBTHCW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33F4N5O3/c1-19-6-5-9-25(30)26(19)35-12-10-22(11-13-35)37-16-21-14-36(17-23(39)18-41-2)34-27(21)38(28(37)40)15-20-7-3-4-8-24(20)29(31,32)33/h3-9,14,22-23,39H,10-13,15-18H2,1-2H3/t23-/m1/s1.
What are the key properties of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 575.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-[(2R)-2-hydroxy-3-methoxypropyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).