A1IE0
Summary
| Name: | 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| Synonyms: | 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form) |
| Formula: | C28 H28 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 501.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | RMGWIEVFJYKRPS-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F |
