8T3
Summary
| Name: | N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide |
| Synonyms: | N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide |
| Formula: | C19 H18 Cl F N4 O |
| Formal charge: | 0 |
| Formula weight: | 372.824 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(1S,4S,6S)-2-amino-4-methyl-3-azabicyclo[4.1.0]hept-2-en-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C4(N=C(N)C3CC3C4)C |
| InChI | InChI | 1.03 | InChI=1S/C19H18ClFN4O/c1-19(8-10-6-13(10)17(22)25-19)14-7-12(3-4-15(14)21)24-18(26)16-5-2-11(20)9-23-16/h2-5,7,9-10,13H,6,8H2,1H3,(H2,22,25)(H,24,26)/t10-,13-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | MELPDVINWCDKRF-JXBWDGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F |
| SMILES | CACTVS | 3.385 | C[C]1(C[CH]2C[CH]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CC2CC2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl |
