XQL
Summary
| Name: | 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea |
| Formula: | C23 H24 F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 470.472 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32) |
| InChIKey | InChI | 1.06 | AMSRRTXLQMAOQA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1 |
| SMILES | CACTVS | 3.385 | COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCOC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCOC)F |
