C144H189Br3F3N21O12 — CID 158104282
(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxodocosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxoicosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxooctadecyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 158104282) has the molecular formula C144H189Br3F3N21O12 and a molecular weight of 2702.94 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxodocosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxoicosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxooctadecyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
| Compound Name | (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxodocosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxoicosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxooctadecyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 158104282 |
| Molecular Formula | C144H189Br3F3N21O12 |
| Molecular Weight | 2702.94 g/mol |
| Exact Mass | 2698.23 |
| IUPAC Name | (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxodocosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxoicosyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxooctadecyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide |
| SMILES | CCCCCCCCCCCCCCCC(=O)CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)cn1.CCCCCCCCCCCCCCCCCC(=O)CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)cn1.CCCCCCCCCCCCCCCCCCCC(=O)CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)cn1 |
| InChI | InChI=1S/C50H67BrFN7O4.C48H63BrFN7O4.C46H59BrFN7O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(61)24-28-46-53-31-38(32-54-46)37-23-26-43-42(29-37)48(35(2)60)57-59(43)34-47(62)58-33-39(52)30-44(58)50(63)56-49-41(36-21-22-36)25-27-45(51)55-49;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(59)22-26-44-51-29-36(30-52-44)35-21-24-41-40(27-35)46(33(2)58)55-57(41)32-45(60)56-31-37(50)28-42(56)48(61)54-47-39(34-19-20-34)23-25-43(49)53-47;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36(57)20-24-42-49-27-34(28-50-42)33-19-22-39-38(25-33)44(31(2)56)53-55(39)30-43(58)54-29-35(48)26-40(54)46(59)52-45-37(32-17-18-32)21-23-41(47)51-45/h23,25-27,29,31-32,36,39,44H,3-22,24,28,30,33-34H2,1-2H3,(H,55,56,63);21,23-25,27,29-30,34,37,42H,3-20,22,26,28,31-32H2,1-2H3,(H,53,54,61);19,21-23,25,27-28,32,35,40H,3-18,20,24,26,29-30H2,1-2H3,(H,51,52,59)/t39-,44+;37-,42+;35-,40+/m111/s1 |
| InChIKey | FPQJVEAEWCNJQG-CSKOIURLSA-N |
| XLogP | 33.22 |
| TPSA | 420.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 183 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2702.94 |
| LogP ≤ 5 | 33.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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