390

4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

Created: 2014-07-09
Last modified:  2014-07-23

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count57
Aromatic Bond Count23
2D diagram of 390
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[2-[(2-chloranyl-4-fluoranyl-phenyl)amino]-5-methyl-pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1H-pyrrole-2-carboxamide
FormulaC24 H20 Cl2 F N5 O2
Molecular Weight500.352
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
SMILESCACTVS3.385Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4
SMILESOpenEye OEToolkits1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
Canonical SMILESCACTVS3.385 Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
InChIInChI1.03 InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKeyInChI1.03 WUTVMXLIGHTZJC-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 11634725
ChEMBL CHEMBL583042
ChEBI CHEBI:95049