NLI
Summary
| Name: | N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide |
| Synonyms: | RWJ-671818 |
| Formula: | C18 H23 F2 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 423.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide |
| OpenEye OEToolkits | 1.7.2 | 2-[3-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-6-methyl-2-oxidanylidene-pyrazin-1-yl]-N-(2-carbamimidamidooxyethyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26) |
| InChIKey | InChI | 1.03 | IDCKXHIGLKQWMM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N |
| SMILES | CACTVS | 3.370 | CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(\N)/NOCCNC(=O)CN1C(=CN=C(C1=O)NCC(c2ccccc2)(F)F)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1=CN=C(C(=O)N1CC(=O)NCCONC(=N)N)NCC(c2ccccc2)(F)F |
