| CAS Number | 1785665-61-3 |
| Catalog Number | AG01ENNO(AGN-PC-3H460G) |
| Chemical Name | VUF11207 (fumarate) |
| IUPAC Name | (E)-but-2-enedioic acid;N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide |
| InChI | InChI=1S/C27H35FN2O4.C4H4O4/c1-19(15-20-9-6-7-11-23(20)28)18-30(14-12-22-10-8-13-29(22)2)27(31)21-16-24(32-3)26(34-5)25(17-21)33-4;5-3(6)1-2-4(7)8/h6-7,9,11,15-17,22H,8,10,12-14,18H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b19-15+;2-1+ |
| InChI Key | MTPOECCHJLVVGO-FDULSSLPSA-N |
| MDL Number | MFCD27991278 |
| Molecular Formula | C31H39FN2O8 |
| Molecular Weight | 586.6484 |
| SMILES | C(C=CC(=O)O)(=O)O.FC1=C(C=CC=C1)C=C(CN(C(C1=CC(=C(C(=C1)OC)OC)OC)=O)CCC1N(CCC1)C)C |
| Synonyms | 1785665-61-3,
AKOS024458343,
N-[(2E)-3-(2-Fluorophenyl)-2-methyl-2-propen-1-yl]-3,4,5-trimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide fumarate,
N-[(2E)-3-(2-Fluorophenyl)-2-methyl-2-propen-1-yl]-3,4,5-trimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamidefumarate,
VUF 11207 fumarate,
|
| Complexity | 780 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 586.269g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 586.657g/mol |
| Monoisotopic Mass | 586.269g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number