QCG

(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

Created: 2019-10-14
Last modified:  2020-03-04

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count71
Aromatic Bond Count22
2D diagram of QCG
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Chemical Component Summary

Name(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[7-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-5-methyl-2-phenyl-pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
FormulaC29 H30 F N3 O4
Molecular Weight503.565
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
SMILESCACTVS3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C
Canonical SMILESCACTVS3.385 Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyInChI1.03 TZXRURYHFBZSGH-MHZLTWQESA-N

Related Resource References

Resource NameReference
PubChem 56929814
CCDC/CSD TUNLIA