About N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (PubChem CID 173161581) has the molecular formula C19H21I2N5O2
and a molecular weight of 605.22 g/mol. Its IUPAC name is N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide |
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| PubChem CID | 173161581 |
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| Molecular Formula | C19H21I2N5O2 |
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| Molecular Weight | 605.22 g/mol |
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| Exact Mass | 604.98 |
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| IUPAC Name | N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide |
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| SMILES | CC(c1ccccc1I)N1CC[C@@H](Nc2cnc(C=CC(=O)NO)cn2)C1I |
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| InChI | InChI=1S/C19H21I2N5O2/c1-12(14-4-2-3-5-15(14)20)26-9-8-16(19(26)21)24-17-11-22-13(10-23-17)6-7-18(27)25-28/h2-7,10-12,16,19,28H,8-9H2,1H3,(H,23,24)(H,25,27)/t12?,16-,19?/m1/s1 |
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| InChIKey | PKNUULLIYSKREL-WHROBYLRSA-N |
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| XLogP | 3.61 |
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| TPSA | 90.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 605.22 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (CID 173161581) is N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is CC(c1ccccc1I)N1CC[C@@H](Nc2cnc(C=CC(=O)NO)cn2)C1I.
What is the InChIKey of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?
The InChIKey is PKNUULLIYSKREL-WHROBYLRSA-N. The full InChI is InChI=1S/C19H21I2N5O2/c1-12(14-4-2-3-5-15(14)20)26-9-8-16(19(26)21)24-17-11-22-13(10-23-17)6-7-18(27)25-28/h2-7,10-12,16,19,28H,8-9H2,1H3,(H,23,24)(H,25,27)/t12?,16-,19?/m1/s1.
What are the key properties of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?
N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide has a molecular weight of 605.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 173161581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).