| CAS Number | 835621-11-9 |
| Catalog Number | AG00G3MT(AGN-PC-0UOTRZ) |
| Chemical Name | Regorafenib N-oxide |
| IUPAC Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide |
| InChI | InChI=1S/C21H15ClF4N4O4/c1-27-19(31)18-10-13(6-7-30(18)33)34-12-3-5-17(16(23)9-12)29-20(32)28-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,28,29,32) |
| InChI Key | NUCXNEKIESREQY-UHFFFAOYSA-N |
| MDL Number | MFCD28343981 |
| Molecular Formula | C21H15ClF4N4O4 |
| Molecular Weight | 498.8148 |
| SMILES | ClC1=C(C=C(C=C1)NC(NC1=C(C=C(OC2=CC(=[N+](C=C2)[O-])C(NC)=O)C=C1)F)=O)C(F)(F)F |
| Synonyms | Regorafenib (Pyridine)-N-oxide,
835621-11-9,
Regoraf |nib N-oxyde (M2),
4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-2-(methylcarbamoyl)pyridine 1-oxide,
Regorafenib N-Oxide(M2),
SCHEMBL15114776,
CS-M2818,
HY-I0678,
NUCXNEKIESREQY-UHFFFAOYSA-N,
|
| Complexity | 719 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 498.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.819g/mol |
| Monoisotopic Mass | 498.072g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number