524
Summary
| Name: | (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE |
| Synonyms: | 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM |
| Formula: | C22 H31 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 430.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-5-ylcyclohexyl)butanamide |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[5,1-f]pyridin-5-yl)cyclohexyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc2ncnn12)CC3)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34 |
| SMILES | CACTVS | 3.341 | CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)c3cccc4ncnn34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3)[C@@H](C(=O)N4CC[C@@H](C4)F)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)C(=O)C(C1CCC(CC1)c2cccc3n2ncn3)C(C(=O)N4CCC(C4)F)N |
| InChI | InChI | 1.03 | InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | ZPWDKZWKUOYOHA-UKSSEWCLSA-N |
