| CAS Number | 1309684-94-3 |
| Catalog Number | AG009CK2(AGN-PC-0WGDA6) |
| Chemical Name | RO8994 |
| IUPAC Name | (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide |
| InChI | InChI=1S/C31H31Cl2FN4O4/c1-30(2,3)14-23-31(18-10-9-16(32)13-21(18)37-29(31)41)24(17-6-5-7-19(33)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)/t23-,24-,26+,31+/m0/s1 |
| InChI Key | MURAVORBGFDSMA-ISKXDESKSA-N |
| MDL Number | MFCD29472243 |
| Molecular Formula | C31H31Cl2FN4O4 |
| Molecular Weight | 613.5066 |
| SMILES | O=C([C@H](N[C@H]1CC(C)(C)C)[C@H](C2=CC=CC(Cl)=C2F)[C@@]31C(NC4=C3C=CC(Cl)=C4)=O)NC5=CC=C(C(N)=O)C=C5OC |
| Synonyms | RO8994,
RO8994,
1309684-94-3,
CHEMBL3109036,
RO-8994,
C31H31Cl2FN4O4,
SCHEMBL221002,
EX-A2405,
BDBM50446191,
AKOS030526397,
ZINC103253989,
CS-5002,
HY-16999,
(2'S,3R,4'S,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide,
|
| Complexity | 1040 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 612.171g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 613.511g/mol |
| Monoisotopic Mass | 612.171g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 123A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number