ULV
Summary
| Name: | 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
| Formula: | C26 H22 F3 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 537.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[(6~{R},8~{a}~{S})-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-azanyl-imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(OC4)=O)c6ccc(C(=O)Nc5nccc(C(F)(F)F)c5)cc6)N |
| InChI | InChI | 1.03 | InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-31-19(11-17)33-24(37)15-3-1-14(2-4-15)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-18-13-39-25(38)36(18)12-16/h1-4,7-11,16,18H,5-6,12-13H2,(H2,30,32)(H,31,33,37)/t16-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | CDISOBGWDHAHGF-AEFFLSMTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[C@@H]5CC[C@H]6COC(=O)N6C5 |
| SMILES | CACTVS | 3.385 | Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[CH]5CC[CH]6COC(=O)N6C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c3c(nccn3c(n2)C4CCC5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F |
