2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
C77H81Br2ClFN17O13S21 — CID 159842057
Data last refreshed: (MolForge compound catalog, from PubChem)
About 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (PubChem CID 159842057) has the molecular formula C77H81Br2ClFN17O13S21 and a molecular weight of 2340.27 g/mol. Its IUPAC name is 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.
Molecular Properties
| Compound Name | 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride |
|---|---|
| PubChem CID | 159842057 |
| Molecular Formula | C77H81Br2ClFN17O13S21 |
| Molecular Weight | 2340.27 g/mol |
| Exact Mass | 2334.84 |
| IUPAC Name | 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-methylpyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride |
| SMILES | COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.C[C@H]1CN[C@H](C(=O)Cc2cccc(Br)n2)C1.Cl.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S |
| InChI | InChI=1S/C27H25BrFN7O4.C21H24N4O4.C17H16N4O4.C12H15BrN2O.ClH.S8.S7.S6/c1-14(37)26-19-8-18(16-10-30-15(2)31-11-16)22(40-3)9-20(19)36(34-26)13-25(38)35-12-17(29)7-21(35)27(39)33-24-6-4-5-23(28)32-24;1-12(26)20-16-7-15(14-9-22-13(2)23-10-14)18(28-6)8-17(16)25(24-20)11-19(27)29-21(3,4)5;1-9(22)17-13-4-12(11-6-18-10(2)19-7-11)15(25-3)5-14(13)21(20-17)8-16(23)24;1-8-5-10(14-7-8)11(16)6-9-3-2-4-12(13)15-9;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2/h4-6,8-11,17,21H,7,12-13H2,1-3H3,(H,32,33,39);7-10H,11H2,1-6H3;4-7H,8H2,1-3H3,(H,23,24);2-4,8,10,14H,5-7H2,1H3;1H;;;/t17-,21+;;;8-,10+;;;;/m1..1..../s1 |
| InChIKey | IKFBZPSJMHCXIQ-ZSSQIGNWSA-N |
| XLogP | 11.53 |
| TPSA | 377.59 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2340.27 |
| LogP ≤ 5 | 11.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159842057 — identifiers, structure, computed properties (public domain)
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