A1BZT
Summary
| Name: | 5-[(2-{4-[({3-[(1H-pyrazol-4-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| Formula: | C31 H32 F3 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 607.626 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-[(2-{4-[({3-[(1H-pyrazol-4-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3-(1~{H}-pyrazol-4-ylmethyl)-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)c1ccc2c3cnccc3c(nc2c1)NCCOCCCCNCc1cc(cc(OC(F)(F)F)c1)Cc1c[NH]nc1 |
| InChI | InChI | 1.06 | InChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-13-20(12-22-17-39-40-18-22)11-21(14-24)16-36-6-1-2-9-43-10-8-38-30-26-5-7-37-19-27(26)25-4-3-23(29(35)42)15-28(25)41-30/h3-5,7,11,13-15,17-19,36H,1-2,6,8-10,12,16H2,(H2,35,42)(H,38,41)(H,39,40) |
| InChIKey | InChI | 1.06 | AYVLTTZAGWJFCV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4c[nH]nc4)cc(OC(F)(F)F)c3)c5ccncc25 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4c[nH]nc4)cc(OC(F)(F)F)c3)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5c[nH]nc5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5c[nH]nc5 |
