4UL

2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide

Created: 2015-05-29
Last modified:  2016-04-13

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count59
Aromatic Bond Count17
2D diagram of 4UL
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Chemical Component Summary

Name2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-[bis(fluoranyl)methyl]-5-[(2-methylpropanoylamino)methyl]-N-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine-3-carboxamide
FormulaC23 H22 F5 N5 O2
Molecular Weight495.445
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
SMILESCACTVS3.385CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F
Canonical SMILESCACTVS3.385 CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F
InChIInChI1.03 InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
InChIKeyInChI1.03 BZYSILFNUIGABU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3342693
PubChem 71059525
ChEMBL CHEMBL3342693