XYR

N-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

Created: 2023-11-14
Last modified:  2024-04-03

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count73
Aromatic Bond Count22
2D diagram of XYR
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R})-1-[3-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide
FormulaC28 H32 F2 N6 O2
Molecular Weight522.589
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
SMILESCACTVS3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
InChIInChI1.06 InChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)
InChIKeyInChI1.06 RPSOBHALDUJHHY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171109185