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SummaryGeometryRelated PDB entries

XXW

Summary
Name:N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Formula:C29 H34 F2 N6 O3
Formal charge:0
Formula weight:552.615 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
OpenEye OEToolkits2.0.7~{N}-[(1~{R})-1-[3-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(COC)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
InChIInChI1.06InChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)
InChIKeyInChI1.06LIRIQAQUTUHLJH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILESCACTVS3.385COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C

218853

PDB entries from 2024-04-24

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