A1C0H
Summary
| Name: | 3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione |
| Formula: | C20 H19 F5 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 474.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione |
| OpenEye OEToolkits | 3.1.0.0 | 3-[4-[7,7-bis(fluoranyl)-2-[(2~{R})-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-bis(oxidanylidene)thietan-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC1(CS(=O)(=O)C1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CCC1C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | VZPFIFNBXRYAFW-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[C@@H]5C(F)(F)F |
| SMILES | CACTVS | 3.385 | NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[CH]5C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(nc(n2)N4CC[C@@H]4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(nc(n2)N4CCC4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N |
