A1BWC
Summary
| Name: | N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea |
| Formula: | C22 H22 F5 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 499.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea |
| OpenEye OEToolkits | 3.1.0.0 | 1-[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1c[NH]c2nccc(Oc3c(F)cc(cc3F)NC(=O)NCCCN3CCOCC3)c21 |
| InChI | InChI | 1.06 | InChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33) |
| InChIKey | InChI | 1.06 | DYJKKWARNHEHJB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cnc2c(c1Oc3c(cc(cc3F)NC(=O)NCCCN4CCOCC4)F)c(c[nH]2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cnc2c(c1Oc3c(cc(cc3F)NC(=O)NCCCN4CCOCC4)F)c(c[nH]2)C(F)(F)F |
