4V7

N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide

Created:2015-06-04
Last modified:  2016-06-08

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count65
Aromatic Bond Count16
2D diagram of 4V7

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Chemical Component Summary

NameN-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(1R,3S)-3-[[5-fluoranyl-2-[5-fluoranyl-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
FormulaC23 H27 F2 N7 O2
Molecular Weight471.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c2c(cc(F)c1)c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5CCCC5)=O
SMILESCACTVS3.385OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[CH]4CCC[CH](C4)NC(=O)N5CCCC5)n3
SMILESOpenEye OEToolkits1.9.2c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)NC4CCCC(C4)NC(=O)N5CCCC5)F)F
Canonical SMILESCACTVS3.385 OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)n3
Canonical SMILESOpenEye OEToolkits1.9.2 c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)F)F
InChIInChI1.03 InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1
InChIKeyInChI1.03 GNSZLKHAOIWBEM-LSDHHAIUSA-N

Related Resource References

Resource NameReference
PubChem 119081679
ChEMBL CHEMBL3986523