09I
Summary
Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide |
Formula: | C20 H22 F N7 O2 |
Formal charge: | 0 |
Formula weight: | 411.433 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29) |
InChIKey | InChI | 1.03 | ITMHCPYYAUUUAC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4 |
SMILES | CACTVS | 3.385 | NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2)cccc3F)N4CCCCCC4)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4)c(c1)F |