YB7

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

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

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count49
Aromatic Bond Count16
2D diagram of YB7
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Chemical Component Summary

Name~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide
FormulaC18 H18 F3 N5 O2 S
Molecular Weight425.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1cc([nH]c1C(=O)N[CH](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F
Canonical SMILESCACTVS3.385 Cc1cc([nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc([nH]c1C(=O)N[C@@H](CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F
InChIInChI1.03 InChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-7-11(8-27)29-17/h2-4,6-7,14,25,27H,5,8,22H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyInChI1.03 BILBXEUAJZPBIW-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 155519544
ChEMBL CHEMBL4447583