| Catalog Number | ACM881681001 |
| CAS | 881681-00-1 |
| IUPAC Name | 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine |
| Synonyms | Vonoprazan;881681-00-1;TAK-438 free base;Vonoprazan free base;TAK-438;UNII-1R5L3J156G;881681-00-1 (free base);1R5L3J156G;1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine;1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine;Vonoprazan [INN];1260141-27-2;Vonoprazan [USAN];Vonoprazan (USAN/INN);TAK-438 (free base);SCHEMBL194487;CHEMBL2079130;DTXSID20236869;CHEBI:136048;BDBM394392;BCP13240;EX-A4002;WHO 9535;ZINC34842823;US10308605, Example 166;CS-5555;DB11739;QC-7250;SB16719;1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-;NCGC00386236-02;NCGC00386236-05;TAK-438;TAK 438;TAK438;AK548051;DS-19419;HY-100007;D11784;Q27887191;(5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROL-3-YL)-N-METHYLMETHANAMINE;4-(Methylaminomethyl)-2-(2-fluorophenyl)-1H-pyrrole-1-yl(3-pyridyl) sulfone;5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine;HKT |
| Molecular Weight | 345.4g/mol |
| Molecular Formula | C17H16FN3O2S |
| Canonical SMILES | CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3 |
| InChI | InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 |
| InChI Key | BFDBKMOZYNOTPK-UHFFFAOYSA-N |
| Complexity | 511 |
| Covalently-Bonded Unit Count | 1 |
| Exact Mass | 345.09472610g/mol |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Monoisotopic Mass | 345.09472610g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 72.4Ų |
| UNII | 1R5L3J156G |
| X Log P3 | 2 |