A1D4K
Summary
| Name: | N-{2-[({(3aR,4R,6R,6aR)-6-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-6-cyano-2,2-dimethyltetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl)amino]-2-oxoethyl}-5-(4-fluorobenzene-1-sulfonamido)pyridine-3-carboxamide |
| Formula: | C29 H28 F N9 O7 S |
| Formal charge: | 0 |
| Formula weight: | 665.652 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{2-[({(3aR,4R,6R,6aR)-6-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-6-cyano-2,2-dimethyltetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl)amino]-2-oxoethyl}-5-(4-fluorobenzene-1-sulfonamido)pyridine-3-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6~{a}-dihydro-3~{a}~{H}-furo[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxidanylidene-ethyl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C)OC2C(O1)C(OC2(C#N)c1ccc2c(N)ncnn21)CNC(=O)CNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H28FN9O7S/c1-28(2)45-24-21(44-29(14-31,25(24)46-28)22-8-7-20-26(32)36-15-37-39(20)22)12-34-23(40)13-35-27(41)16-9-18(11-33-10-16)38-47(42,43)19-5-3-17(30)4-6-19/h3-11,15,21,24-25,38H,12-13H2,1-2H3,(H,34,40)(H,35,41)(H2,32,36,37)/t21-,24-,25-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | FJWCRNZNSHWTLY-NFCHJMJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)O[C@@H]2[C@@H](CNC(=O)CNC(=O)c3cncc(N[S](=O)(=O)c4ccc(F)cc4)c3)O[C@](C#N)([C@@H]2O1)c5ccc6n5ncnc6N |
| SMILES | CACTVS | 3.385 | CC1(C)O[CH]2[CH](CNC(=O)CNC(=O)c3cncc(N[S](=O)(=O)c4ccc(F)cc4)c3)O[C](C#N)([CH]2O1)c5ccc6n5ncnc6N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(OC2C(OC(C2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C |
