C144H156BrF5N24O23 — CID 158745284
6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate (PubChem CID 158745284) has the molecular formula C144H156BrF5N24O23 and a molecular weight of 2765.87 g/mol. Its IUPAC name is 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate.
| Compound Name | 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate |
|---|---|
| PubChem CID | 158745284 |
| Molecular Formula | C144H156BrF5N24O23 |
| Molecular Weight | 2765.87 g/mol |
| Exact Mass | 2763.09 |
| IUPAC Name | 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate |
| SMILES | CCOC(=O)c1ccc(NC(=O)C=C2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(C=C3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCN(c4cccc(OCc5ccc(C#N)cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)nc1.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1 |
| InChI | InChI=1S/C32H31FN6O4.C30H27FN6O4.C25H34FN3O6.C25H32FN3O5.C20H24FN3O3.C12H8BrN3O/c1-2-41-32(40)25-8-9-26-31(30(25)33)39(19-24-12-15-42-24)28(36-26)16-21-10-13-38(14-11-21)27-4-3-5-29(37-27)43-20-23-7-6-22(17-34)18-35-23;31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-5-33-23(31)18-6-7-19(22(21(18)26)27-15-17-10-13-34-17)28-20(30)14-16-8-11-29(12-9-16)24(32)35-25(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;13-11-2-1-3-12(16-11)17-8-10-5-4-9(6-14)7-15-10/h3-9,16,18,24H,2,10-15,19-20H2,1H3;1-7,14,16,22H,8-13,17-18H2,(H,38,39);6-7,14,17,27H,5,8-13,15H2,1-4H3,(H,28,30);6-7,14,17H,5,8-13,15H2,1-4H3;3-4,11,14,22H,2,5-10,12H2,1H3;1-5,7H,8H2/t24-;22-;2*17-;14-;/m00000./s1 |
| InChIKey | IMURQRASECUTKA-ALPFWMFASA-N |
| XLogP | 23.90 |
| TPSA | 555.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 197 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2765.87 |
| LogP ≤ 5 | 23.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|