| CAS Number | 863680-45-9 |
| Catalog Number | AG01FNPW(AGN-PC-0V4JSK) |
| Chemical Name | GSK598809 |
| IUPAC Name | 5-[5-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole |
| InChI | InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 |
| InChI Key | ZKRWPAYTJMRKLJ-UHFFFAOYSA-N |
| MDL Number | MFCD31726290 |
| Molecular Formula | C22H23F4N5OS |
| Molecular Weight | 481.5095 |
| SMILES | C12(C3=CC=C(C(F)(F)F)C=C3F)C(C1)CN(CCCSC1N(C)C(C3OC=NC=3C)=NN=1)C2 |
| Synonyms | GSK598809,
GSK598809,
CHEMBL1081023,
863680-45-9,
SCHEMBL3243567,
BDBM50312273,
HY-19654,
CS-0016167,
(1R,5S/1S,5R)-1-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-(3-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-propyl)-3-azabicyclo[3.1.0]hexane,
5-(5-(3-(1-(2-fluoro-4-(trifluoromethyl)phenyl)-3-azabicyclo[3.1.0]hexan-3-yl)propylthio)-4-methyl-4H-1,2,4-triazol-3-yl)-4-methyloxazole,
|
| Complexity | 704 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 481.156g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 481.514g/mol |
| Monoisotopic Mass | 481.156g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 85.3A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number