WFE

N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide

Created:2010-05-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count16
2D diagram of WFE

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Chemical Component Summary

NameN-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
Systematic Name (OpenEye OEToolkits)N-[[(3S)-3-azanyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluoro-benzamide
FormulaC20 H22 F2 N6 O
Molecular Weight400.425
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(c(F)c1)C(=O)NCC4(N)CCN(c2ncnc3c2c(cn3)CC)C4
SMILESCACTVS3.370CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
SMILESOpenEye OEToolkits1.7.0CCc1c[nH]c2c1c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N
Canonical SMILESCACTVS3.370 CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
Canonical SMILESOpenEye OEToolkits1.7.0 CCc1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(CNC(=O)c4ccc(cc4F)F)N
InChIInChI1.03 InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
InChIKeyInChI1.03 MOZRQQTUYAYCQT-FQEVSTJZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1171647
PubChem 25061501
ChEMBL CHEMBL1171647