1OC
Summary
| Name: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| Formula: | C26 H24 F2 N8 O |
| Formal charge: | 0 |
| Formula weight: | 502.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 5-[[(3R,4R)-3-fluoranylpiperidin-4-yl]methylamino]-N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F |
| InChI | InChI | 1.03 | InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | BEXSRDRFSVXXPU-VFNWGFHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2 |
| SMILES | CACTVS | 3.370 | F[CH]1CNCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CCNC[C@@H]6F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F |
