A1CEX
Summary
| Name: | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide |
| Formula: | C31 H30 Cl F3 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 703.068 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[5-morpholin-4-yl-8-oxidanylidene-1'-(3-oxidanylpyridin-2-yl)carbonyl-spiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2CCOC23CCN(CC2)C(=O)c2ncccc2O)N2CCOCC2)c(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45) |
| InChIKey | InChI | 1.06 | ILRDZYCETPCUMR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7 |
| SMILES | CACTVS | 3.385 | Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O |
