About N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide (PubChem CID 89034642) has the molecular formula C26H27N5O3
and a molecular weight of 457.53 g/mol. Its IUPAC name is N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide |
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| PubChem CID | 89034642 |
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| Molecular Formula | C26H27N5O3 |
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| Molecular Weight | 457.53 g/mol |
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| Exact Mass | 457.21 |
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| IUPAC Name | N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide |
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| SMILES | COCCN1CCN(c2cc(C(=O)NO)cc(-c3ccc(C#Cc4cccnc4)cc3)n2)CC1 |
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| InChI | InChI=1S/C26H27N5O3/c1-34-16-15-30-11-13-31(14-12-30)25-18-23(26(32)29-33)17-24(28-25)22-8-6-20(7-9-22)4-5-21-3-2-10-27-19-21/h2-3,6-10,17-19,33H,11-16H2,1H3,(H,29,32) |
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| InChIKey | XPKDYGXDPDUXIS-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 90.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 457.53 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide (CID 89034642) is N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide is COCCN1CCN(c2cc(C(=O)NO)cc(-c3ccc(C#Cc4cccnc4)cc3)n2)CC1.
What is the InChIKey of N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The InChIKey is XPKDYGXDPDUXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-16-15-30-11-13-31(14-12-30)25-18-23(26(32)29-33)17-24(28-25)22-8-6-20(7-9-22)4-5-21-3-2-10-27-19-21/h2-3,6-10,17-19,33H,11-16H2,1H3,(H,29,32).
What are the key properties of N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 89034642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).