2TR
Summary
| Name: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide |
| Formula: | C20 H22 Cl F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 404.866 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide |
| OpenEye OEToolkits | 2.0.7 | 6-azanyl-3-[(3~{S},3'~{R})-4-chloranyl-3'-oxidanyl-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoranyl-~{N},~{N}-dimethyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl |
| InChI | InChI | 1.03 | InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | PUEWEJKMMMXQTR-CFMSYZGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C@]4(CC[C@@H](O)C4)c3c2Cl |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C]4(CC[CH](O)C4)c3c2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)[C@@]4(CC[C@H](C4)O)CN3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)C4(CCC(C4)O)CN3)N |
