NRE

[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone

Created: 2019-12-11
Last modified:  2020-01-15

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count2
Bond Count52
Aromatic Bond Count12
2D diagram of NRE
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Chemical Component Summary

Name[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
Systematic Name (OpenEye OEToolkits)[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
FormulaC20 H23 Br F N3 O2
Molecular Weight436.318
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3
SMILESOpenEye OEToolkits2.0.7CC1CCC(N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
Canonical SMILESCACTVS3.385 COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
InChIInChI1.03 InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1
InChIKeyInChI1.03 TWCRHJLMMAYSTE-ZFWWWQNUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2413522
PubChem 44463491
ChEMBL CHEMBL2413522