97Y
Summary
| Name: | N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine |
| Formula: | C26 H28 F3 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 515.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine |
| OpenEye OEToolkits | 2.0.6 | 3-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | MYZIDYJMNWEJMC-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(CC(C1)C(c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C |
