ZS3

(8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Created:2023-03-28
Last modified:  2023-07-26

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count55
Aromatic Bond Count16
2D diagram of ZS3
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Chemical Component Summary

Name(8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-5-[[1-(3-fluoranylpyridin-2-yl)-2-oxidanylidene-pyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
FormulaC21 H18 F2 N8 O2
Molecular Weight452.417
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccnc1N1C=CC=C(Nc2cc(NC)n3ncc(c3n2)C(=O)NC2CC2F)C1=O
SMILESCACTVS3.385CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[CH]5C[CH]5F
SMILESOpenEye OEToolkits2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CC3F)NC4=CC=CN(C4=O)c5c(cccn5)F
Canonical SMILESCACTVS3.385 CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[C@@H]5C[C@@H]5F
Canonical SMILESOpenEye OEToolkits2.0.7 CNc1cc(nc2n1ncc2C(=O)N[C@@H]3C[C@@H]3F)NC4=CC=CN(C4=O)c5c(cccn5)F
InChIInChI1.06 InChI=1S/C21H18F2N8O2/c1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19/h2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32)/t13-,15+/m0/s1
InChIKeyInChI1.06 FFJRAFFUQOURPS-DZGCQCFKSA-N

Related Resource References

Resource NameReference
PubChem 137449296