Q6E

(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide

Created: 2020-05-22
Last modified:  2020-12-23

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count61
Aromatic Bond Count11
2D diagram of Q6E
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Chemical Component Summary

Name(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
Systematic Name (OpenEye OEToolkits)(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
FormulaC22 H28 Cl N5 O2
Molecular Weight429.943
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C
InChIInChI1.03 InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
InChIKeyInChI1.03 AVIWDYSJSPOOAR-LSDHHAIUSA-N

Related Resource References

Resource NameReference
PubChem 124155204