WRE

2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

Created:2023-10-10
Last modified:  2023-12-06

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count11
2D diagram of WRE

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Chemical Component Summary

Name2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)2-[4-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-yl-ethanone
FormulaC18 H22 F3 N7 O
Molecular Weight409.409
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)F)N1CCNCC1
SMILESCACTVS3.385C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
SMILESOpenEye OEToolkits2.0.7CC1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4
Canonical SMILESCACTVS3.385 C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(CC(=O)N4CCNCC4)c3
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4
InChIInChI1.06 InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
InChIKeyInChI1.06 HAUDFIFEGDNKJX-LBPRGKRZSA-N

Related Resource References

Resource NameReference
PubChem 155385439