About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 135880989) has the molecular formula C25H17FN8O3
and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.
Molecular Properties
| Compound Name | N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide |
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| PubChem CID | 135880989 |
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| Molecular Formula | C25H17FN8O3 |
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| Molecular Weight | 496.46 g/mol |
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| Exact Mass | 496.14 |
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| IUPAC Name | N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide |
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| SMILES | Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 |
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| InChI | InChI=1S/C25H17FN8O3/c1-13-10-20(29-24(37)21(35)17-11-27-19-5-3-2-4-16(17)19)34(32-13)25-30-22-18(23(36)31-25)12-28-33(22)15-8-6-14(26)7-9-15/h2-12,27H,1H3,(H,29,37)(H,30,31,36) |
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| InChIKey | HNNROYUFIHJQPK-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 143.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.46 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (CID 135880989) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is HNNROYUFIHJQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8O3/c1-13-10-20(29-24(37)21(35)17-11-27-19-5-3-2-4-16(17)19)34(32-13)25-30-22-18(23(36)31-25)12-28-33(22)15-8-6-14(26)7-9-15/h2-12,27H,1H3,(H,29,37)(H,30,31,36).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 496.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 135880989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).