A1ITB
Summary
| Name: | 5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide |
| Formula: | C21 H20 F3 N9 O |
| Formal charge: | 0 |
| Formula weight: | 471.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H20F3N9O/c1-10-13(7-33(31-10)8-21(22,23)24)28-20-18(19(25)34)29-17(15(30-20)11-3-4-11)12-5-26-6-14-16(12)27-9-32(14)2/h5-7,9,11H,3-4,8H2,1-2H3,(H2,25,34)(H,28,30) |
| InChIKey | InChI | 1.06 | YLGMPWWMPCGYBF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5 |
| SMILES | CACTVS | 3.385 | Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)CC(F)(F)F)Nc2c(nc(c(n2)C3CC3)c4cncc5c4ncn5C)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)CC(F)(F)F)Nc2c(nc(c(n2)C3CC3)c4cncc5c4ncn5C)C(=O)N |
