EE4
Summary
| Name: | N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide |
| Formula: | C30 H30 F N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 559.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{R},4~{R})-4-[[4-(2-fluoranyl-3-methoxy-6-propoxy-phenyl)carbonylphenyl]carbonylamino]pyrrolidin-3-yl]-1~{H}-indazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5 |
| InChI | InChI | 1.03 | InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | AYXNTJKOINXKAJ-DHIUTWEWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5[nH]ncc5c4 |
| SMILES | CACTVS | 3.385 | CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[CH]3CNC[CH]3NC(=O)c4ccc5[nH]ncc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)NC3CNCC3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC |
