D5N

(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

Created:2017-12-22
Last modified:  2018-05-16

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count11
2D diagram of D5N

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Chemical Component Summary

Name(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Systematic Name (OpenEye OEToolkits)(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
FormulaC22 H29 F2 N3 O4
Molecular Weight437.48
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4)OC(F)F
Canonical SMILESCACTVS3.385 O[C@@H](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c(cc1c2ccnn2C[C@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F
InChIInChI1.03 InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
InChIKeyInChI1.03 KGOMDHWIUMATAD-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 133084130