1SK
Summary
| Name: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide |
| Formula: | C21 H19 Cl F3 N5 O |
| Formal charge: | 0 |
| Formula weight: | 449.857 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-2-(azetidin-1-yl)-1-[4-chloranyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | HXAUJHZZPCBFPN-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1cccc2c(N[C@H](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12 |
| SMILES | CACTVS | 3.385 | NC(=O)c1cccc2c(N[CH](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)C(=O)N)ncnc2N[C@H](CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)C(=O)N)ncnc2NC(CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl |
