BQS

2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

Created:2017-08-23
Last modified:  2017-12-20

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count0
Bond Count106
Aromatic Bond Count11
2D diagram of BQS
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Chemical Component Summary

Name2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Systematic Name (OpenEye OEToolkits)2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-propyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
FormulaC37 H54 F3 N5 O S
Molecular Weight673.918
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CCCCN1CCSc2cc(ccc2C(F)(F)F)c3c4c(n(CCC)n3)CCN(C4)C(=O)CC5CCN(CC5)CC6CCCCC6
SMILESCACTVS3.385CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6
SMILESOpenEye OEToolkits2.0.6CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6
Canonical SMILESCACTVS3.385 CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6
Canonical SMILESOpenEye OEToolkits2.0.6 CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6
InChIInChI1.03 InChI=1S/C37H54F3N5OS/c1-2-16-45-33-15-21-44(35(46)24-28-13-19-43(20-14-28)26-29-9-5-3-6-10-29)27-31(33)36(41-45)30-11-12-32(37(38,39)40)34(25-30)47-23-22-42-17-7-4-8-18-42/h11-12,25,28-29H,2-10,13-24,26-27H2,1H3
InChIKeyInChI1.03 QKTCJJYONPZDQD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 131953441