EK6

ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate

Created: 2012-07-06
Last modified:  2012-08-24

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count68
Aromatic Bond Count22
2D diagram of EK6
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Chemical Component Summary

Nameethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
Systematic Name (OpenEye OEToolkits)ethyl 2-[[2-chloranyl-4-[5-[5-[[(1S)-1-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-ethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methylamino]ethanoate
FormulaC27 H26 Cl2 F N5 O4
Molecular Weight574.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)cnn3)cn4)CO
SMILESCACTVS3.370CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[CH](CO)c4ccc(F)c(Cl)c4
SMILESOpenEye OEToolkits1.7.6CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F
Canonical SMILESCACTVS3.370 CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4
Canonical SMILESOpenEye OEToolkits1.7.6 CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F
InChIInChI1.03 InChI=1S/C27H26Cl2FN5O4/c1-2-39-25(37)13-31-10-17-4-3-15(7-20(17)28)19-12-33-35-26(19)18-9-23(32-11-18)27(38)34-24(14-36)16-5-6-22(30)21(29)8-16/h3-9,11-12,24,31-32,36H,2,10,13-14H2,1H3,(H,33,35)(H,34,38)/t24-/m1/s1
InChIKeyInChI1.03 VVRLXUNPTACSJC-XMMPIXPASA-N

Related Resource References

Resource NameReference
PubChem 135566738