About 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164751804) has the molecular formula C27H33N7O4
and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide |
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| PubChem CID | 164751804 |
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| Molecular Formula | C27H33N7O4 |
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| Molecular Weight | 519.61 g/mol |
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| Exact Mass | 519.26 |
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| IUPAC Name | 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide |
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| SMILES | COc1ncc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3nn(C4CCN(C)C4)cc3c2)cc1C(N)=O |
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| InChI | InChI=1S/C27H33N7O4/c1-16-4-7-23(17-5-6-22-18(10-17)14-34(31-22)20-8-9-32(2)15-20)33(13-16)27(37)25(36)30-19-11-21(24(28)35)26(38-3)29-12-19/h5-6,10-12,14,16,20,23H,4,7-9,13,15H2,1-3H3,(H2,28,35)(H,30,36) |
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| InChIKey | SFDAUCDGFAMHKR-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 135.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.61 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164751804) is 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3nn(C4CCN(C)C4)cc3c2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is SFDAUCDGFAMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-16-4-7-23(17-5-6-22-18(10-17)14-34(31-22)20-8-9-32(2)15-20)33(13-16)27(37)25(36)30-19-11-21(24(28)35)26(38-3)29-12-19/h5-6,10-12,14,16,20,23H,4,7-9,13,15H2,1-3H3,(H2,28,35)(H,30,36).
What are the key properties of 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-[5-methyl-2-[2-(1-methylpyrrolidin-3-yl)indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164751804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).