C113H104F6N28O3S2 — CID 159068001
6-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole;[5-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-pyridinyl]methanol;4-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1-methylpyridin-2-one;6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole (PubChem CID 159068001) has the molecular formula C113H104F6N28O3S2 and a molecular weight of 2080.39 g/mol. Its IUPAC name is 6-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole;[5-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-pyridinyl]methanol;4-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1-methylpyridin-2-one;6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole.
| Compound Name | 6-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole;[5-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-pyridinyl]methanol;4-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1-methylpyridin-2-one;6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole |
|---|---|
| PubChem CID | 159068001 |
| Molecular Formula | C113H104F6N28O3S2 |
| Molecular Weight | 2080.39 g/mol |
| Exact Mass | 2078.82 |
| IUPAC Name | 6-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole;[5-[5-[4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-pyridinyl]methanol;4-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1-methylpyridin-2-one;6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole |
| SMILES | COc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccn(C)c(=O)c5)c4c3)nn2)C1.Cc1nc2ccc(-c3n[nH]c4ccc(-n5cc([C@@H]6CCCN(Cc7c(F)cccc7F)C6)nn5)cc34)cc2s1.Cc1nc2ccc(-c3n[nH]c4ccc(-n5cc([C@@H]6CCCN(Cc7ccccc7F)C6)nn5)cc34)cc2s1.OCc1ccc(-c2n[nH]c3ccc(-n4cc([C@@H]5CCCN(Cc6c(F)cccc6F)C5)nn4)cc23)cn1 |
| InChI | InChI=1S/C29H25F2N7S.C29H26FN7S.C28H28FN7O2.C27H25F2N7O/c1-17-32-26-9-7-18(12-28(26)39-17)29-21-13-20(8-10-25(21)33-35-29)38-16-27(34-36-38)19-4-3-11-37(14-19)15-22-23(30)5-2-6-24(22)31;1-18-31-26-10-8-19(13-28(26)38-18)29-23-14-22(9-11-25(23)32-34-29)37-17-27(33-35-37)21-6-4-12-36(16-21)15-20-5-2-3-7-24(20)30;1-34-12-10-18(13-27(34)37)28-21-14-20(8-9-24(21)30-32-28)36-17-25(31-33-36)19-5-4-11-35(15-19)16-22-23(29)6-3-7-26(22)38-2;28-23-4-1-5-24(29)22(23)14-35-10-2-3-18(13-35)26-15-36(34-32-26)20-8-9-25-21(11-20)27(33-31-25)17-6-7-19(16-37)30-12-17/h2,5-10,12-13,16,19H,3-4,11,14-15H2,1H3,(H,33,35);2-3,5,7-11,13-14,17,21H,4,6,12,15-16H2,1H3,(H,32,34);3,6-10,12-14,17,19H,4-5,11,15-16H2,1-2H3,(H,30,32);1,4-9,11-12,15,18,37H,2-3,10,13-14,16H2,(H,31,33)/t19-;21-;19-;18-/m1111/s1 |
| InChIKey | JZHKIFUMDPQXHC-XEZILPJCSA-N |
| XLogP | 21.03 |
| TPSA | 340.65 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2080.39 |
| LogP ≤ 5 | 21.03 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |