About N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide
N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide (PubChem CID 169111007) has the molecular formula C20H23FIN6O2P
and a molecular weight of 556.32 g/mol. Its IUPAC name is N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide.
Molecular Properties
| Compound Name | N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide |
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| PubChem CID | 169111007 |
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| Molecular Formula | C20H23FIN6O2P |
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| Molecular Weight | 556.32 g/mol |
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| Exact Mass | 556.06 |
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| IUPAC Name | N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide |
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| SMILES | Cc1cc(F)ccc1CN(CC(C)C)C(=O)C(=O)Nc1cnc(N)c2cn(PI)nc12 |
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| InChI | InChI=1S/C20H23FIN6O2P/c1-11(2)8-27(9-13-4-5-14(21)6-12(13)3)20(30)19(29)25-16-7-24-18(23)15-10-28(31-22)26-17(15)16/h4-7,10-11,31H,8-9H2,1-3H3,(H2,23,24)(H,25,29) |
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| InChIKey | PJTPHJADLYRYBG-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 106.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.32 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide?
The IUPAC name of N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide (CID 169111007) is N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide.
What is the SMILES notation for N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide?
The canonical SMILES for N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide is Cc1cc(F)ccc1CN(CC(C)C)C(=O)C(=O)Nc1cnc(N)c2cn(PI)nc12.
What is the InChIKey of N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide?
The InChIKey is PJTPHJADLYRYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FIN6O2P/c1-11(2)8-27(9-13-4-5-14(21)6-12(13)3)20(30)19(29)25-16-7-24-18(23)15-10-28(31-22)26-17(15)16/h4-7,10-11,31H,8-9H2,1-3H3,(H2,23,24)(H,25,29).
What are the key properties of N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide?
N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide has a molecular weight of 556.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-iodophosphanylpyrazolo[4,3-c]pyridin-7-yl)-N'-[(4-fluoro-2-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide is sourced from PubChem (CID 169111007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).