SIX

2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

Created:2017-01-24
Last modified:  2017-04-02

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count68
Aromatic Bond Count17
2D diagram of SIX

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Chemical Component Summary

Name2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
Systematic Name (OpenEye OEToolkits)2-[5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-phenyl]-~{N}-[2-(1~{H}-pyrazol-4-yl)ethyl]ethanamide
FormulaC26 H29 F N4 O4
Molecular Weight480.531
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCc1cnnc1)Cc5cc(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F
SMILESCACTVS3.385Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F
Canonical SMILESCACTVS3.385 Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F
InChIInChI1.03 InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKeyInChI1.03 UWGQNVKEQMCXMS-UNMCSNQZSA-N

Related Resource References

Resource NameReference
PubChem 126456405
ChEMBL CHEMBL4070290