YBA

~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide

Created:2021-02-15
Last modified:  2021-11-17

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count47
Aromatic Bond Count16
2D diagram of YBA
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Chemical Component Summary

Name~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
FormulaC18 H16 F4 N4 O2 S
Molecular Weight428.404
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F
Canonical SMILESCACTVS3.385 NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc(cs3)CO)F)C(F)(F)F
InChIInChI1.03 InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1
InChIKeyInChI1.03 ZKOITYDZLQYLNI-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4533529
PubChem 155547374
ChEMBL CHEMBL4533529