EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:45339 - 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
| Formula | C22H25FN6O2 |
| Net Charge | 0 |
| Average Mass | 424.480 |
| Monoisotopic Mass | 424.20230 |
| SMILES | [H]c1nc2c([H])c([H])c(-c3c([H])c([H])c([C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)N4C([H])([H])C([H])([H])[C@]([H])(F)C4([H])[H])N([H])[H])c([H])c3[H])c([H])n2n1 |
| InChI | InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1 |
| InChIKey | ZNHVIJAGMFQGMS-IHPCNDPISA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (CHEBI:45339) has functional parent benzamide (CHEBI:28179) |
| 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (CHEBI:45339) is a N-acylpyrrolidine (CHEBI:46766) |
| 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (CHEBI:45339) is a fluoropyrrolidine (CHEBI:46768) |
| 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (CHEBI:45339) is a triazolopyridine (CHEBI:46746) |
| Synonyms | Source |
|---|---|
| 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM | PDBeChem |
| (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide | PDBeChem |
| Manual Xrefs | Databases |
|---|---|
| S14 | PDBeChem |