A1B3B
Summary
| Name: | N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide |
| Formula: | C27 H26 Cl F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 579.974 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-~{N}-[(3~{S},4~{S})-4-(3-chloranyl-5-fluoranyl-phenyl)-1-(1,6-naphthyridin-8-ylcarbonyl)piperidin-3-yl]-3-methyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(c1cncc2cccnc21)N1CCC(C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C1)c1cc(F)cc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C27H26ClF4N5O3/c1-14(2)22(36-26(40)27(30,31)32)24(38)35-21-13-37(7-5-19(21)16-8-17(28)10-18(29)9-16)25(39)20-12-33-11-15-4-3-6-34-23(15)20/h3-4,6,8-12,14,19,21-22H,5,7,13H2,1-2H3,(H,35,38)(H,36,40)/t19-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | SZDAKPLAFVWDHB-KSEOMHKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(CC[C@H]1c2cc(F)cc(Cl)c2)C(=O)c3cncc4cccnc34 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH]1CN(CC[CH]1c2cc(F)cc(Cl)c2)C(=O)c3cncc4cccnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](C(=O)N[C@@H]1CN(CC[C@H]1c2cc(cc(c2)Cl)F)C(=O)c3cncc4c3nccc4)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(C(=O)NC1CN(CCC1c2cc(cc(c2)Cl)F)C(=O)c3cncc4c3nccc4)NC(=O)C(F)(F)F |
