About methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729907) has the molecular formula C26H29F2N7O3
and a molecular weight of 525.56 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate |
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| PubChem CID | 162729907 |
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| Molecular Formula | C26H29F2N7O3 |
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| Molecular Weight | 525.56 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate |
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| SMILES | CCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C#N)n3)nnn2C)c1 |
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| InChI | InChI=1S/C26H29F2N7O3/c1-4-5-17-6-9-23(36)34(13-17)15-22-25(31-32-33(22)2)19-7-8-21(20(12-29)30-19)35-14-18(10-24(37)38-3)11-26(27,28)16-35/h6-9,13,18H,4-5,10-11,14-16H2,1-3H3/t18-/m0/s1 |
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| InChIKey | QZBQHICAGSTKMR-SFHVURJKSA-N |
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| XLogP | 2.94 |
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| TPSA | 118.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.56 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729907) is methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C#N)n3)nnn2C)c1.
What is the InChIKey of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is QZBQHICAGSTKMR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-4-5-17-6-9-23(36)34(13-17)15-22-25(31-32-33(22)2)19-7-8-21(20(12-29)30-19)35-14-18(10-24(37)38-3)11-26(27,28)16-35/h6-9,13,18H,4-5,10-11,14-16H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 525.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).