E2E
Summary
| Name: | 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide |
| Formula: | C26 H23 Cl2 F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 573.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide |
| OpenEye OEToolkits | 2.0.7 | 3-chloranyl-5-[1-[2-[[5-chloranyl-2-[(3~{S})-3-methylmorpholin-4-yl]pyridin-4-yl]amino]-2-oxidanylidene-ethyl]-4-fluoranyl-pyrrolo[2,3-b]pyridin-3-yl]-2-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2nccc(F)c21 |
| InChI | InChI | 1.03 | InChI=1S/C26H23Cl2FN6O4/c1-13-12-39-5-4-35(13)21-8-20(18(28)9-32-21)33-22(36)11-34-10-16(23-19(29)2-3-31-26(23)34)14-6-15(25(30)38)24(37)17(27)7-14/h2-3,6-10,13,37H,4-5,11-12H2,1H3,(H2,30,38)(H,32,33,36)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | XZZWYZPPFZFZCC-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2 |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N |
