3XE

(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

Created: 2010-06-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count4
Bond Count62
Aromatic Bond Count6
2D diagram of 3XE
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Chemical Component Summary

Name(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
Systematic Name (OpenEye OEToolkits)(2S,4S)-2-[[(3R,4R)-4-[2-[(2,2-difluoro-2-phenyl-ethyl)amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-2,3,4,5-tetrahydropyridin-6-amine
FormulaC21 H32 F2 N4 O
Molecular Weight394.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3
SMILESCACTVS3.370C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
SMILESOpenEye OEToolkits1.7.0CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F
Canonical SMILESCACTVS3.370 C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F
InChIInChI1.03 InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1
InChIKeyInChI1.03 DAHQXGAQQOLJFX-NBMJBFSESA-N

Related Resource References

Resource NameReference
PubChem 49837863