| CAS Number | 1355326-21-4 |
| Catalog Number | AG009CJ9 |
| Chemical Name | Mutant IDH1-IN-1 |
| IUPAC Name | 2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide |
| InChI | InChI=1S/C30H31FN4O2/c1-21-10-5-6-15-25(21)29(30(37)33-23-12-3-2-4-13-23)35(24-14-9-11-22(31)18-24)28(36)19-34-20-32-26-16-7-8-17-27(26)34/h5-11,14-18,20,23,29H,2-4,12-13,19H2,1H3,(H,33,37) |
| InChI Key | DXYIOARJXVTYJW-UHFFFAOYSA-N |
| MDL Number | MFCD28385853 |
| Molecular Formula | C30H31FN4O2 |
| Molecular Weight | 498.5911 |
| SMILES | N1(C=NC2=C1C=CC=C2)CC(=O)N(C2=CC(=CC=C2)F)C(C(=O)NC2CCCCC2)C2=C(C=CC=C2)C |
| Synonyms | Mutant IDH1-IN-1,
1355326-21-4,
IDH1-IN-1,
MutantIDH1-IN-1,
SCHEMBL15118896,
BCP13615,
EX-A2197,
AKOS026750325,
AKOS032960453,
CS-3552,
NCGC00390604-01,
HY-12475,
B5852,
2-[2-(1H-1,3-benzodiazol-1-yl)-N-(3-fluorophenyl)acetamido]-N-cyclohexyl-2-(2-methylphenyl)acetamide,
|
| Complexity | 775 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 498.243g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.602g/mol |
| Monoisotopic Mass | 498.243g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number