4VE

N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide

Created: 2015-06-05
Last modified:  2015-08-05

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count56
Aromatic Bond Count26
2D diagram of 4VE
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Chemical Component Summary

NameN-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-[5-[(1S)-1-[(5-fluoranyl-1,3-benzoxazol-2-yl)amino]ethyl]-2-methyl-phenyl]imidazo[1,2-a]pyridine-3-carboxamide
FormulaC24 H20 F N5 O2
Molecular Weight429.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5
SMILESCACTVS3.385C[CH](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)C(C)Nc4nc5cc(ccc5o4)F
Canonical SMILESCACTVS3.385 C[C@H](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)[C@H](C)Nc4nc5cc(ccc5o4)F
InChIInChI1.03 InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
InChIKeyInChI1.03 YLTBELFOTTYXRF-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3608791
PubChem 86763813
ChEMBL CHEMBL3608791