About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide (PubChem CID 170194740) has the molecular formula C21H17ClFN7O2
and a molecular weight of 453.87 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide.
Molecular Properties
| Compound Name | N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide |
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| PubChem CID | 170194740 |
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| Molecular Formula | C21H17ClFN7O2 |
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| Molecular Weight | 453.87 g/mol |
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| Exact Mass | 453.11 |
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| IUPAC Name | N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide |
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| SMILES | Nc1ncc(NC(=O)C(=O)N(Cc2ccc(F)cc2)Cc2ncccc2Cl)c2[nH]ncc12 |
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| InChI | InChI=1S/C21H17ClFN7O2/c22-15-2-1-7-25-17(15)11-30(10-12-3-5-13(23)6-4-12)21(32)20(31)28-16-9-26-19(24)14-8-27-29-18(14)16/h1-9H,10-11H2,(H2,24,26)(H,27,29)(H,28,31) |
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| InChIKey | DFYIGEFMIOQGOE-UHFFFAOYSA-N |
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| XLogP | 2.90 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 453.87 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide (CID 170194740) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide is Nc1ncc(NC(=O)C(=O)N(Cc2ccc(F)cc2)Cc2ncccc2Cl)c2[nH]ncc12.
What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is DFYIGEFMIOQGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-15-2-1-7-25-17(15)11-30(10-12-3-5-13(23)6-4-12)21(32)20(31)28-16-9-26-19(24)14-8-27-29-18(14)16/h1-9H,10-11H2,(H2,24,26)(H,27,29)(H,28,31).
What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 453.87 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 170194740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).