About methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096056) has the molecular formula C19H24F2N8O2
and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate |
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| PubChem CID | 169096056 |
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| Molecular Formula | C19H24F2N8O2 |
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| Molecular Weight | 434.45 g/mol |
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| Exact Mass | 434.20 |
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| IUPAC Name | methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate |
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| SMILES | CCc1nc(-c2nnn(C)c2CN=[N+]=[N-])ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1 |
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| InChI | InChI=1S/C19H24F2N8O2/c1-4-13-15(29-10-12(7-17(30)31-3)8-19(20,21)11-29)6-5-14(24-13)18-16(9-23-26-22)28(2)27-25-18/h5-6,12H,4,7-11H2,1-3H3/t12-/m1/s1 |
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| InChIKey | SXQAEOHLQDQQNT-GFCCVEGCSA-N |
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| XLogP | 3.27 |
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| TPSA | 121.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 434.45 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096056) is methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2CN=[N+]=[N-])ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is SXQAEOHLQDQQNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F2N8O2/c1-4-13-15(29-10-12(7-17(30)31-3)8-19(20,21)11-29)6-5-14(24-13)18-16(9-23-26-22)28(2)27-25-18/h5-6,12H,4,7-11H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 434.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).