7FM
Summary
| Name: | 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one |
| Formula: | C25 H26 F3 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 561.579 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33) |
| InChIKey | InChI | 1.03 | FOLRUTAUDNCQAE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCCCC(=O)[N]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F |
