| CAS Number | 1449747-00-5 |
| Catalog Number | AG00AT9Y(AGN-PC-0WALRW) |
| Chemical Name | 1-[2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]-6-oxo-1,6-dihydro-pyridine-3-carbonitrile |
| IUPAC Name | 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carbonitrile |
| InChI | InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3 |
| InChI Key | FMYGNANMYYHBSU-UHFFFAOYSA-N |
| MDL Number | MFCD28100815 |
| Molecular Formula | C21H19N3O2 |
| Molecular Weight | 345.3945 |
| SMILES | N#CC(C=C1)=CN(CC(C2=C(C)N(CC3=CC=CC=C3)C(C)=C2)=O)C1=O |
| Synonyms | CYM-5520,
CYM-5520,
1449747-00-5,
CYM 5520,
AOB4589,
SYN5032,
BCP24849,
AKOS027470179,
ZINC197195134,
NCGC00402238-03,
AS-16398,
1-[2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]-6-oxo-1,6-dihydro-pyridine-3-carbonitrile,
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl]-1,6-dihydro-6-oxo-3-pyridinecarbonitrile,
FMYGNANMYYHBSU-UHFFFAOYSA-N,
C21H19N3O2,
|
| Complexity | 666 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 345.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 345.402g/mol |
| Monoisotopic Mass | 345.148g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number