6KA
Summary
| Name: | N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine |
| Formula: | C18 H17 Cl F N7 S |
| Formal charge: | 0 |
| Formula weight: | 417.891 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-5-[(1~{S})-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | NXJALABMYVGINA-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2 |
| SMILES | CACTVS | 3.385 | C[CH](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccn(n1)C(C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F |
