2WZ

N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide

Created: 2014-03-24
Last modified:  2015-05-13

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count64
Aromatic Bond Count22
2D diagram of 2WZ
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Chemical Component Summary

NameN-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
Systematic Name (OpenEye OEToolkits)N-[(R)-(2-azanyl-5-chloranyl-3-fluoranyl-pyridin-4-yl)-[7-[4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
FormulaC25 H24 Cl F N4 O3 S2
Molecular Weight547.064
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N
SMILESCACTVS3.385CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
SMILESOpenEye OEToolkits1.7.6CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
Canonical SMILESCACTVS3.385 CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
InChIInChI1.03 InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
InChIKeyInChI1.03 FBKAQPKUCXZNGQ-QFIPXVFZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3746243
PubChem 89905551
ChEMBL CHEMBL3746243