A1A1I
Summary
| Name: | (3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione |
| Formula: | C46 H54 F N9 O6 S |
| Formal charge: | 0 |
| Formula weight: | 880.041 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl)amino]-3-methyl-phenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoranyl-3-methyl-2-oxidanylidene-benzimidazol-1-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=Cc2cnc(nc2N1C1CCCC1)Nc1ccc(cc1C)S(=O)(=O)C1CC2(CCN(CC2)CC2CCN(CC2)c2ccc3N(C4CCC(=O)NC4=O)C(=O)N(C)c3c2F)C1 |
| InChI | InChI | 1.06 | InChI=1S/C46H54FN9O6S/c1-28-23-32(8-9-34(28)49-44-48-26-30-7-14-39(58)55(42(30)51-44)31-5-3-4-6-31)63(61,62)33-24-46(25-33)17-21-53(22-18-46)27-29-15-19-54(20-16-29)35-10-11-36-41(40(35)47)52(2)45(60)56(36)37-12-13-38(57)50-43(37)59/h7-11,14,23,26,29,31,33,37H,3-6,12-13,15-22,24-25,27H2,1-2H3,(H,48,49,51)(H,50,57,59)/t37-/m1/s1 |
| InChIKey | InChI | 1.06 | PEFFWGHBPAOARC-DIPNUNPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9[C@@H]1CCC(=O)NC1=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9C1CCC(=O)NC1=O)C |
