| CAS Number | 1383450-81-4 |
| Catalog Number | AG01FL60(AGN-PC-0WNWJS) |
| Chemical Name | JNJ-678 |
| IUPAC Name | 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one |
| InChI | InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 |
| InChI Key | GTQTUABHRCWVLL-UHFFFAOYSA-N |
| MDL Number | MFCD30489307 |
| Molecular Formula | C21H20ClF3N4O3S |
| Molecular Weight | 500.9217 |
| SMILES | O=C(N2CC(F)(F)F)N(CC(N4CCCS(=O)(C)=O)=CC3=C4C=CC(Cl)=C3)C1=C2C=CN=C1 |
| Synonyms | JNJ-678,
1383450-81-4,
3-((5-Chloro-1-(3-(methylsulfonyl)propyl)-1H-indol-2-yl)methyl)-1-(2,2,2-trifluoroethyl)-1H-imidazo[4,5-c]pyridin-2(3H)-one,
3-[[5-Chloranyl-1-(3-Methylsulfonylpropyl)indol-2-Yl]methyl]-1-[2,2,2-Tris(Fluoranyl)ethyl]imidazo[4,5-C]pyridin-2-One,
SCHEMBL17529353,
GTQTUABHRCWVLL-UHFFFAOYSA-N,
AKOS030527846,
HY-112180,
CS-0043622,
6YA,
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| Complexity | 825 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 500.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 500.921g/mol |
| Monoisotopic Mass | 500.09g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 83.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number