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SummaryGeometryRelated PDB entries

7RO

Summary
Name:tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Formula:C25 H27 Cl N6 O3
Formal charge:0
Formula weight:494.973 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
OpenEye OEToolkits1.9.2tert-butyl 6-[[2-chloranyl-4-(dimethylcarbamoyl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)OC(C)(C)C)c4
InChIInChI1.03InChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29)
InChIKeyInChI1.03KYBALIQJYSWGLI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1
SMILESCACTVS3.385CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)C(=O)N(C)C
SMILESOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)C(=O)N(C)C

223532

數據於2024-08-07公開中

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