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G1S

Summary
Name:diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
Formula:C26 H33 N6 O7 P
Formal charge:0
Formula weight:572.55 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
OpenEye OEToolkits2.0.73-[5-(azetidin-1-ylcarbonyl)pyrazin-2-yl]oxy-~{N}-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxy-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCC1)c1ncc(nc1)Oc1cc(cc(OC(C)C)c1)C(=O)Nc1ccn(CP(=O)(OCC)OCC)n1
InChIInChI1.03InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)
InChIKeyInChI1.03OYUDYQMFVRHPIY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC
SMILESCACTVS3.385CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOP(=O)(Cn1ccc(n1)NC(=O)c2cc(cc(c2)OC(C)C)Oc3cnc(cn3)C(=O)N4CCC4)OCC
SMILESOpenEye OEToolkits2.0.7CCOP(=O)(Cn1ccc(n1)NC(=O)c2cc(cc(c2)OC(C)C)Oc3cnc(cn3)C(=O)N4CCC4)OCC

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PDB entries from 2024-07-24

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