8NQ

1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide

Created: 2017-02-13
Last modified:  2017-06-28

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count54
Aromatic Bond Count16
2D diagram of 8NQ
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Chemical Component Summary

Name1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
FormulaC21 H19 Br N6 O3
Molecular Weight483.318
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)c1nn(CC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c5ccccc15
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)c(nn2CC(=O)N3C4CC4CC3C(=O)Nc5cccc(n5)Br)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(Br)n4)c5ccccc15
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)c(nn2CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cccc(n5)Br)C(=O)N
InChIInChI1.03 InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
InChIKeyInChI1.03 CWZUTHDJLNZLCM-DFBGVHRSSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3683753
PubChem 86673884
ChEMBL CHEMBL3683753