About 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate
2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate (PubChem CID 59547400) has the molecular formula C28H28F2N4O5S
and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate.
Molecular Properties
| Compound Name | 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate |
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| PubChem CID | 59547400 |
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| Molecular Formula | C28H28F2N4O5S |
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| Molecular Weight | 570.62 g/mol |
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| Exact Mass | 570.17 |
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| IUPAC Name | 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate |
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| SMILES | Cc1c(OCC(C)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)c1ccccc1 |
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| InChI | InChI=1S/C28H28F2N4O5S/c1-19-22(31-14-13-24(19)39-18-28(2,29)30)17-40(37)26-32-21-11-7-8-12-23(21)34(26)27(36)33(3)15-16-38-25(35)20-9-5-4-6-10-20/h4-14H,15-18H2,1-3H3/t40-/m1/s1 |
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| InChIKey | YZHOTHGBNKUOAL-RRHRGVEJSA-N |
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| XLogP | 4.84 |
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| TPSA | 103.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.62 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate?
The IUPAC name of 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate (CID 59547400) is 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate.
What is the SMILES notation for 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate?
The canonical SMILES for 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate is Cc1c(OCC(C)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate?
The InChIKey is YZHOTHGBNKUOAL-RRHRGVEJSA-N. The full InChI is InChI=1S/C28H28F2N4O5S/c1-19-22(31-14-13-24(19)39-18-28(2,29)30)17-40(37)26-32-21-11-7-8-12-23(21)34(26)27(36)33(3)15-16-38-25(35)20-9-5-4-6-10-20/h4-14H,15-18H2,1-3H3/t40-/m1/s1.
What are the key properties of 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate?
2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate has a molecular weight of 570.62 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(R)-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl benzoate is sourced from PubChem (CID 59547400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).