| CAS Number | 1808011-22-4 |
| Catalog Number | AG00ABRH |
| Chemical Name | EPZ031686 |
| IUPAC Name | 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide |
| InChI | InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+ |
| InChI Key | OTEIUEJPHNOGBG-IHWFROFDSA-N |
| MDL Number | MFCD30181978 |
| Molecular Formula | C26H34ClF3N4O4S |
| Molecular Weight | 591.0858 |
| SMILES | O=C1Nc2c(C1)cc(c(c2)Cl)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CC1CCN(CC1)CCCC(F)(F)F |
| Synonyms | EPZ031686,
1808011-22-4,
CHEMBL3798741,
SCHEMBL17591794,
SCHEMBL17591795,
EX-A1613,
ZINC521836533,
CS-5775,
HY-19324,
A16375,
6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluorobutyl)piperidin-4-yl)methyl)sulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)indoline-5-carboxamide,
|
| Complexity | 1000 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 590.194g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 591.087g/mol |
| Monoisotopic Mass | 590.194g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number