1W2
Summary
| Name: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile |
| Formula: | C18 H15 F2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 355.341 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile |
| OpenEye OEToolkits | 1.7.6 | 2-[(3aS,7aR)-2-azanyl-3a-[2,4-bis(fluoranyl)phenyl]-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F |
| InChI | InChI | 1.03 | InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | UKQSZNNDBLMQNX-CRAIPNDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N |
