YBD

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

Created:2021-02-16
Last modified:  2021-11-17

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count1
Bond Count44
Aromatic Bond Count16
2D diagram of YBD
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Chemical Component Summary

Name~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide
FormulaC17 H16 Cl F N4 O2 S
Molecular Weight394.851
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO)F)Cl
Canonical SMILESCACTVS3.385 NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl
InChIInChI1.03 InChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1
InChIKeyInChI1.03 BCGYPAUBMXRDJQ-OAHLLOKOSA-N

Related Resource References

Resource NameReference
PubChem 157010556