C101H97Cl3F5N21O15 — CID 167615026
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 167615026) has the molecular formula C101H97Cl3F5N21O15 and a molecular weight of 2046.37 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate.
| Compound Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate |
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| PubChem CID | 167615026 |
| Molecular Formula | C101H97Cl3F5N21O15 |
| Molecular Weight | 2046.37 g/mol |
| Exact Mass | 2043.65 |
| IUPAC Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;methyl 3-[2-[6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]-3-pyridinyl]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate |
| SMILES | COC(=O)C12CC(CC(=O)c3ccc(-c4nnn(C)c4CC(=O)O[C@H](C)c4cccnc4Cl)nc3)(C1)C2.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C(F)(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(CO)(C3)C4)cn2)nnn1C)c1cccnc1Cl |
| InChI | InChI=1S/C26H26ClN5O5.C25H23ClF3N5O3.C25H26ClN5O4.C25H22F2N6O3/c1-15(17-5-4-8-28-23(17)27)37-21(34)9-19-22(30-31-32(19)2)18-7-6-16(11-29-18)20(33)10-25-12-26(13-25,14-25)24(35)36-3;1-14(16-4-3-7-30-22(16)26)37-20(36)8-18-21(32-33-34(18)2)17-6-5-15(10-31-17)19(35)9-23-11-24(12-23,13-23)25(27,28)29;1-15(17-4-3-7-27-23(17)26)35-21(34)8-19-22(29-30-31(19)2)18-6-5-16(10-28-18)20(33)9-24-11-25(12-24,13-24)14-32;1-14(17-5-16(26)9-30-23(17)27)36-21(35)6-19-22(31-32-33(19)2)18-4-3-15(8-29-18)20(34)7-24-10-25(11-24,12-24)13-28/h4-8,11,15H,9-10,12-14H2,1-3H3;3-7,10,14H,8-9,11-13H2,1-2H3;3-7,10,15,32H,8-9,11-14H2,1-2H3;3-5,8-9,14H,6-7,10-12H2,1-2H3/t15-,25?,26?;14-,23?,24?;15-,24?,25?;14-,24?,25?/m1111/s1 |
| InChIKey | LPSSAPDOOBAIFT-YCGRYWJFSA-N |
| XLogP | 15.94 |
| TPSA | 469.76 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 145 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2046.37 |
| LogP ≤ 5 | 15.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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