C112H124F5N27O22S6 — CID 157386019
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 157386019) has the molecular formula C112H124F5N27O22S6 and a molecular weight of 2487.78 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate.
| Compound Name | [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate |
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| PubChem CID | 157386019 |
| Molecular Formula | C112H124F5N27O22S6 |
| Molecular Weight | 2487.78 g/mol |
| Exact Mass | 2485.77 |
| IUPAC Name | [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(cyclopropylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate |
| SMILES | COC1CN(S(=O)(=O)Nc2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cccc(F)c3)nc2C)C1.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C(C)C.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1CC1.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1COC1.Cc1ncc(S(=O)(=O)Nc2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cccc(F)c3)nc2C)s1 |
| InChI | InChI=1S/C23H27FN6O5S.C23H23FN6O4S2.C22H24FN5O5S.C22H24FN5O4S.C22H26FN5O4S/c1-14-19(27-36(32,33)30-12-18(13-30)34-4)8-9-20(25-14)23-21(29(3)28-26-23)11-22(31)35-15(2)16-6-5-7-17(24)10-16;1-13-18(28-36(32,33)22-12-25-15(3)35-22)8-9-19(26-13)23-20(30(4)29-27-23)11-21(31)34-14(2)16-6-5-7-17(24)10-16;1-13-18(26-34(30,31)17-11-32-12-17)7-8-19(24-13)22-20(28(3)27-25-22)10-21(29)33-14(2)15-5-4-6-16(23)9-15;1-13-18(26-33(30,31)17-7-8-17)9-10-19(24-13)22-20(28(3)27-25-22)12-21(29)32-14(2)15-5-4-6-16(23)11-15;1-13(2)33(30,31)26-18-9-10-19(24-14(18)3)22-20(28(5)27-25-22)12-21(29)32-15(4)16-7-6-8-17(23)11-16/h5-10,15,18,27H,11-13H2,1-4H3;5-10,12,14,28H,11H2,1-4H3;4-9,14,17,26H,10-12H2,1-3H3;4-6,9-11,14,17,26H,7-8,12H2,1-3H3;6-11,13,15,26H,12H2,1-5H3/t15-;3*14-;15-/m11111/s1 |
| InChIKey | BLKYVJXPVODKGD-BQIKVJBFSA-N |
| XLogP | 14.61 |
| TPSA | 614.94 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2487.78 |
| LogP ≤ 5 | 14.61 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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