2HX
Summary
| Name: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide |
| Formula: | C23 H22 F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 457.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-[(3R,4R,5S)-3-azanyl-5-methyl-4-oxidanyl-piperidin-1-yl]pyridin-3-yl]-6-[2,6-bis(fluoranyl)phenyl]-5-fluoranyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(F)c1c2nc(ccc2F)C(=O)Nc3cnccc3N4CC(C(O)C(N)C4)C |
| InChI | InChI | 1.03 | InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | ODZZYKUYGVLOTQ-ONJZCGHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C[C@@H](N)[C@@H]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](N)[CH]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CN(C[C@H]([C@@H]1O)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CN(CC(C1O)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F |
