7DJ

N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

Created: 2016-10-10
Last modified:  2016-12-28

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count16
2D diagram of 7DJ
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Chemical Component Summary

NameN-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
Systematic Name (OpenEye OEToolkits)8-(methylamino)-~{N}-[(2~{R})-2-methyl-2,3-bis(oxidanyl)propyl]-6-[[2,3,5,6-tetrakis(fluoranyl)phenyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
FormulaC18 H18 F4 N6 O3
Molecular Weight442.368
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(NCC(C)(O)CO)=O)NC)F
SMILESCACTVS3.385CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO
SMILESOpenEye OEToolkits2.0.6CC(CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
Canonical SMILESCACTVS3.385 CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
InChIInChI1.03 InChI=1S/C18H18F4N6O3/c1-18(31,7-29)6-25-17(30)11-5-24-16-10(23-2)4-12(27-28(11)16)26-15-13(21)8(19)3-9(20)14(15)22/h3-5,23,29,31H,6-7H2,1-2H3,(H,25,30)(H,26,27)/t18-/m1/s1
InChIKeyInChI1.03 HNSFAKGAIZARCR-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 137045445