HYK

1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

Created: 2019-01-04
Last modified:  2020-01-29

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count2
Bond Count87
Aromatic Bond Count27
2D diagram of HYK
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Chemical Component Summary

Name1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Systematic Name (OpenEye OEToolkits)1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
FormulaC34 H39 N7 O2
Molecular Weight577.719
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C
Canonical SMILESCACTVS3.385 CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]3CC[C@@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C
InChIInChI1.03 InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28-/m0/s1
InChIKeyInChI1.03 PDQRLXXNHRRHKI-NSOVKSMOSA-N

Related Resource References

Resource NameReference
PubChem 54756452