| CAS Number | 910484-32-1 |
| Catalog Number | AG01EO0T(AGN-PC-0VRKYD) |
| Chemical Name | TTA-Q6(isomer) |
| IUPAC Name | 4-[(4R)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile |
| InChI | InChI=1S/C20H15ClF3N3O/c21-15-7-8-17-16(9-15)20(14-5-6-14,13-3-1-12(10-25)2-4-13)27(18(28)26-17)11-19(22,23)24/h1-4,7-9,14H,5-6,11H2,(H,26,28)/t20-/m0/s1 |
| InChI Key | OVRNWJYZCIAMGV-FQEVSTJZSA-N |
| MDL Number | MFCD31657345 |
| Molecular Formula | C20H15ClF3N3O |
| Molecular Weight | 405.8008 |
| SMILES | C(#N)C1=CC=C([C@]2(C3CC3)C3=C(NC(=O)N2CC(F)(F)F)C=CC(Cl)=C3)C=C1 |
| Synonyms | TTA-Q6(isomer),
HY-10388A,
CS-0045290,
910484-32-1,
|
| Complexity | 665 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 405.086g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 405.805g/mol |
| Monoisotopic Mass | 405.086g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 56.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number