XON
Summary
| Name: | ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine |
| Formula: | C25 H23 F5 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 522.467 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H23F5N4O3/c26-16-9-14(34-22-33-12-23(13-36-22)4-7-35-8-5-23)10-17(27)20(16)37-18-1-6-31-21-19(18)15(11-32-21)24(2-3-24)25(28,29)30/h1,6,9-11H,2-5,7-8,12-13H2,(H,31,32)(H,33,34) |
| InChIKey | InChI | 1.06 | FXMIIWBGTCDJJQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc5[nH]cc(c45)C6(CC6)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc5[nH]cc(c45)C6(CC6)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH]2)C6(CC6)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH]2)C6(CC6)C(F)(F)F |
