37F

N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide

Created:2014-06-30
Last modified:  2014-07-30

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count65
Aromatic Bond Count17
2D diagram of 37F

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Chemical Component Summary

NameN-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
FormulaC27 H24 F3 N5 O2
Molecular Weight507.507
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4
InChIInChI1.03 InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
InChIKeyInChI1.03 BHSUCGLRVZHATB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3799275
PubChem 76871930
ChEMBL CHEMBL3799275