349
Summary
| Name: | 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one |
| Formula: | C24 H21 F3 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 530.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2H-indol-2-one |
| OpenEye OEToolkits | 1.5.0 | 5-[[4-[(2-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1CNc2nc(ncc2C(F)(F)F)NC=4C=CC3=NC(=O)C=C3C=4)N5CCCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5 |
| SMILES | CACTVS | 3.341 | FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32) |
| InChIKey | InChI | 1.03 | TWFBJYGVNVQOCW-UHFFFAOYSA-N |
