C165H181F7N28O17S2 — CID 159774824
tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]piperidine-2-carboxamide;N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-1H-indazole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide (PubChem CID 159774824) has the molecular formula C165H181F7N28O17S2 and a molecular weight of 3028.58 g/mol. Its IUPAC name is tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]piperidine-2-carboxamide;N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-1H-indazole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide.
| Compound Name | tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]piperidine-2-carboxamide;N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-1H-indazole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide |
|---|---|
| PubChem CID | 159774824 |
| Molecular Formula | C165H181F7N28O17S2 |
| Molecular Weight | 3028.58 g/mol |
| Exact Mass | 3026.37 |
| IUPAC Name | tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]piperidine-2-carboxamide;N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-1H-indazole-5-carboxamide;N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-inden-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide |
| SMILES | CCCNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=CC3)CN1Cc1c(F)cccc1OC.CNC(=S)NNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=CC3)CC[C@H]1C(=O)NCC(C)(F)F.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnnc4)c3c2)CC[C@H]1C(=O)N(C)C.[2H]C([2H])([2H])Oc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 |
| InChI | InChI=1S/C39H44FN7O5S.C34H36F3N3O3.C34H38FN3O3.C30H33FN8O3S.C28H30FN7O3/c1-23-41-31-13-9-24(20-34(31)53-23)35-27-19-25(10-12-30(27)43-44-35)36(48)42-26-11-14-32(47(21-26)22-28-29(40)7-6-8-33(28)51-5)37(49)45-15-17-46(18-16-45)38(50)52-39(2,3)4;1-21-15-24(13-14-38-21)26-11-10-23-8-9-25(17-27(23)26)31(41)16-22-7-12-30(33(42)39-20-34(2,36)37)40(18-22)19-28-29(35)5-4-6-32(28)43-3;1-4-15-37-34(40)31-13-8-23(20-38(31)21-29-30(35)6-5-7-33(29)41-3)18-32(39)26-10-9-24-11-12-27(28(24)19-26)25-14-16-36-22(2)17-25;1-17-13-18(11-12-33-17)27-21-14-19(7-9-24(21)35-36-27)28(40)34-20-8-10-25(29(41)37-38-30(43)32-2)39(15-20)16-22-23(31)5-4-6-26(22)42-3;1-35(2)28(38)24-10-8-19(15-36(24)16-21-22(29)5-4-6-25(21)39-3)32-27(37)17-7-9-23-20(13-17)26(34-33-23)18-11-12-30-31-14-18/h6-10,12-13,19-20,26,32H,11,14-18,21-22H2,1-5H3,(H,42,48)(H,43,44);4-6,8-9,11,13-15,17,22,30H,7,10,12,16,18-20H2,1-3H3,(H,39,42);5-7,9-10,12,14,16-17,19,23,31H,4,8,11,13,15,18,20-21H2,1-3H3,(H,37,40);4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,34,40)(H,35,36)(H,37,41)(H2,32,38,43);4-7,9,11-14,19,24H,8,10,15-16H2,1-3H3,(H,32,37)(H,33,34)/t26-,32+;22-,30-;23-,31-;20-,25+;19-,24+/m10011/s1/i5D3;;;; |
| InChIKey | NGPFIVYXUGFMAI-YWVIQJRHSA-N |
| XLogP | 24.18 |
| TPSA | 528.69 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3028.58 |
| LogP ≤ 5 | 24.18 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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