A1BUC
Summary
| Name: | 1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide |
| Formula: | C56 H68 Cl F2 N15 O7 |
| Formal charge: | 0 |
| Formula weight: | 1136.685 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[1-[5-[[1-[5-chloranyl-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxidanylidene-ethoxy]-2-oxidanylidene-quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]carbonylamino]pentanoyl]piperidin-4-yl]-~{N}-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNC(=O)COC1=Cc2cc(cc(OC)c2N(C)C1=O)Nc1nc(ncc1Cl)N1CCC(CC1)C(=O)NCCCCC(=O)N1CCC(CC1)n1nc(c2CN(CCc21)C(=O)NC)N1CCCc2cc(c3cn(C)nc3)c(cc21)C(F)F |
| InChI | InChI | 1.06 | InChI=1S/C56H68ClF2N15O7/c1-60-47(75)32-81-46-25-35-23-37(26-45(80-5)49(35)69(4)54(46)78)65-51-42(57)29-63-55(66-51)71-18-11-33(12-19-71)53(77)62-16-7-6-10-48(76)70-20-13-38(14-21-70)74-43-15-22-72(56(79)61-2)31-41(43)52(67-74)73-17-8-9-34-24-39(36-28-64-68(3)30-36)40(50(58)59)27-44(34)73/h23-30,33,38,50H,6-22,31-32H2,1-5H3,(H,60,75)(H,61,79)(H,62,77)(H,63,65,66) |
| InChIKey | InChI | 1.06 | GWSPREFNOSPUJZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O |
| SMILES | CACTVS | 3.385 | CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CNC(=O)COC1=Cc2cc(cc(c2N(C1=O)C)OC)Nc3c(cnc(n3)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6c7c(c(n6)N8CCCc9c8cc(c(c9)c1cnn(c1)C)C(F)F)CN(CC7)C(=O)NC)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CNC(=O)COC1=Cc2cc(cc(c2N(C1=O)C)OC)Nc3c(cnc(n3)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6c7c(c(n6)N8CCCc9c8cc(c(c9)c1cnn(c1)C)C(F)F)CN(CC7)C(=O)NC)Cl |
