About benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate
benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate (PubChem CID 58672099) has the molecular formula C29H30F2N4O6S
and a molecular weight of 600.64 g/mol. Its IUPAC name is benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate.
Molecular Properties
| Compound Name | benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate |
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| PubChem CID | 58672099 |
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| Molecular Formula | C29H30F2N4O6S |
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| Molecular Weight | 600.64 g/mol |
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| Exact Mass | 600.19 |
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| IUPAC Name | benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate |
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| SMILES | Cc1c(OCC(C)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C29H30F2N4O6S/c1-20-23(32-14-13-25(20)41-19-29(2,30)31)18-42(38)26-33-22-11-7-8-12-24(22)35(26)27(36)34(3)15-16-39-28(37)40-17-21-9-5-4-6-10-21/h4-14H,15-19H2,1-3H3/t42-/m1/s1 |
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| InChIKey | JUFXFQAVMQJKRS-HUESYALOSA-N |
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| XLogP | 5.33 |
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| TPSA | 112.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.64 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate?
The IUPAC name of benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate (CID 58672099) is benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate.
What is the SMILES notation for benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate?
The canonical SMILES for benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate is Cc1c(OCC(C)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate?
The InChIKey is JUFXFQAVMQJKRS-HUESYALOSA-N. The full InChI is InChI=1S/C29H30F2N4O6S/c1-20-23(32-14-13-25(20)41-19-29(2,30)31)18-42(38)26-33-22-11-7-8-12-24(22)35(26)27(36)34(3)15-16-39-28(37)40-17-21-9-5-4-6-10-21/h4-14H,15-19H2,1-3H3/t42-/m1/s1.
What are the key properties of benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate?
benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate has a molecular weight of 600.64 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl carbonate is sourced from PubChem (CID 58672099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).