About 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620019) has the molecular formula C25H25F4N5O
and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| PubChem CID | 142620019 |
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| Molecular Formula | C25H25F4N5O |
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| Molecular Weight | 487.50 g/mol |
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| Exact Mass | 487.20 |
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| IUPAC Name | 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one |
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| SMILES | Cc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)C1 |
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| InChI | InChI=1S/C25H25F4N5O/c1-16-6-5-9-21(26)22(16)32-11-10-19(15-32)33-14-18-12-31(2)30-23(18)34(24(33)35)13-17-7-3-4-8-20(17)25(27,28)29/h3-9,12,19H,10-11,13-15H2,1-2H3 |
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| InChIKey | RCCGBVFIWNHTTE-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 44.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.50 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620019) is 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-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)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is RCCGBVFIWNHTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O/c1-16-6-5-9-21(26)22(16)32-11-10-19(15-32)33-14-18-12-31(2)30-23(18)34(24(33)35)13-17-7-3-4-8-20(17)25(27,28)29/h3-9,12,19H,10-11,13-15H2,1-2H3.
What are the key properties of 5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
5-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 487.50 g/mol, XLogP of 5.11, 4 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)pyrrolidin-3-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).