TUW

6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile

Created: 2021-01-13
Last modified:  2021-04-07

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count18
2D diagram of TUW
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Chemical Component Summary

Name6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
FormulaC29 H27 Cl F N3 O4
Molecular Weight535.994
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILESOpenEye OEToolkits2.0.7CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
Canonical SMILESCACTVS3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
InChIInChI1.03 InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1
InChIKeyInChI1.03 GDVBWGYVVZIZIR-GDLZYMKVSA-N

Related Resource References

Resource NameReference
PubChem 135282862