About (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197452) has the molecular formula C22H31N5O4
and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide |
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| PubChem CID | 110197452 |
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| Molecular Formula | C22H31N5O4 |
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| Molecular Weight | 429.52 g/mol |
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| Exact Mass | 429.24 |
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| IUPAC Name | (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide |
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| SMILES | COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2nn(C)c3ccccc23)CC1 |
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| InChI | InChI=1S/C22H31N5O4/c1-25-18-6-4-3-5-17(18)20(24-25)22(30)26-10-7-15(8-11-26)27-14-16(28)13-19(27)21(29)23-9-12-31-2/h3-6,15-16,19,28H,7-14H2,1-2H3,(H,23,29)/t16-,19+/m1/s1 |
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| InChIKey | SBIPDSWAOVPBIQ-APWZRJJASA-N |
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| XLogP | 0.38 |
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| TPSA | 99.93 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 | 31 |
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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 | 429.52 |
| LogP ≤ 5 | 0.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197452) is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2nn(C)c3ccccc23)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is SBIPDSWAOVPBIQ-APWZRJJASA-N. The full InChI is InChI=1S/C22H31N5O4/c1-25-18-6-4-3-5-17(18)20(24-25)22(30)26-10-7-15(8-11-26)27-14-16(28)13-19(27)21(29)23-9-12-31-2/h3-6,15-16,19,28H,7-14H2,1-2H3,(H,23,29)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).