UK1
Summary
| Name: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
| Formula: | C47 H49 F2 N11 O5 |
| Formal charge: | 0 |
| Formula weight: | 885.959 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{S})-1-[5-(2,2-dimethylmorpholin-4-yl)-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]butyl]-4~{H}-1,2,4-oxadiazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C |
| InChI | InChI | 1.03 | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 |
| InChIKey | InChI | 1.03 | WUVYFHGOFAAJMK-AIJWEMPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[C@@H]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10 |
| SMILES | CACTVS | 3.385 | CCC[CH](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[CH]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)[C@@H]4C)N1CCOC(C1)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)C4C)N1CCOC(C1)(C)C |
