| CAS Number | 2101958-02-3 |
| Catalog Number | AG01EQFW(AGN-PC-3H47B7) |
| Chemical Name | squarunkinA |
| IUPAC Name | ethyl 4-[[3,4-dioxo-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]cyclobuten-1-yl]amino]piperidine-1-carboxylate |
| InChI | InChI=1S/C25H32F3N5O4/c1-2-37-24(36)33-9-6-18(7-10-33)30-21-20(22(34)23(21)35)29-8-11-31-12-14-32(15-13-31)19-5-3-4-17(16-19)25(26,27)28/h3-5,16,18,29-30H,2,6-15H2,1H3 |
| InChI Key | ZKITWOVRRSBKFG-UHFFFAOYSA-N |
| MDL Number | MFCD32631882 |
| Molecular Formula | C25H32F3N5O4 |
| Molecular Weight | 523.5479 |
| SMILES | O=C1C(=C(C1=O)NC1CCN(CC1)C(=O)OCC)NCCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F |
| Synonyms | squarunkin A,
GTPL9966,
compound 3j [PMID: 28471079],
2101958-02-3,
ethyl 4-({3,4-dioxo-2-[(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)amino]cyclobut-1-en-1-yl}amino)piperidine-1-carboxylate,
Ethyl 4-(3,4-dioxo-2-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethylamino)cyclobut-1-enylamino)piperidine-1-carboxylate,
|
| Complexity | 880 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 523.241g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 523.557g/mol |
| Monoisotopic Mass | 523.241g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 94.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number