6XH

1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

Created: 2016-07-14
Last modified:  2016-11-02

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count60
Aromatic Bond Count16
2D diagram of 6XH
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Chemical Component Summary

Name1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
Systematic Name (OpenEye OEToolkits)1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
FormulaC22 H25 F N6 O2
Molecular Weight424.471
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
SMILESOpenEye OEToolkits2.0.5CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
Canonical SMILESCACTVS3.385 Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
Canonical SMILESOpenEye OEToolkits2.0.5 CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
InChIInChI1.03 InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyInChI1.03 NKOJNOBJGYTLLZ-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3897393
PubChem 121372887
ChEMBL CHEMBL3897393