About 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide
2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide (PubChem CID 71693692) has the molecular formula C22H22ClN5O4
and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide |
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| PubChem CID | 71693692 |
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| Molecular Formula | C22H22ClN5O4 |
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| Molecular Weight | 455.90 g/mol |
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| Exact Mass | 455.14 |
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| IUPAC Name | 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide |
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| SMILES | Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccnc(Cl)c3)cc2)[C@H]1CO |
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| InChI | InChI=1S/C22H22ClN5O4/c1-27-9-8-25-19(27)11-28-17(12-29)21(32-13-20(28)30)14-2-4-16(5-3-14)26-22(31)15-6-7-24-18(23)10-15/h2-10,17,21,29H,11-13H2,1H3,(H,26,31)/t17-,21-/m1/s1 |
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| InChIKey | VHXAHZKUTROMBU-DYESRHJHSA-N |
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| XLogP | 2.18 |
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| TPSA | 109.58 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 | 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 | 455.90 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide (CID 71693692) is 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccnc(Cl)c3)cc2)[C@H]1CO.
What is the InChIKey of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is VHXAHZKUTROMBU-DYESRHJHSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-27-9-8-25-19(27)11-28-17(12-29)21(32-13-20(28)30)14-2-4-16(5-3-14)26-22(31)15-6-7-24-18(23)10-15/h2-10,17,21,29H,11-13H2,1H3,(H,26,31)/t17-,21-/m1/s1.
What are the key properties of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide?
2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 71693692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).