1WS
Summary
| Name: | N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide |
| Formula: | C18 H20 F N7 O |
| Formal charge: | 0 |
| Formula weight: | 369.396 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-(3-azanylpropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN |
| InChI | InChI | 1.03 | InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26) |
| InChIKey | InChI | 1.03 | FUQIWUOPEIFERV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23 |
| SMILES | CACTVS | 3.385 | NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN |
