XE7

3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

Created: 2020-12-14
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count16
2D diagram of XE7
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Chemical Component Summary

Name3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)3-[(1~{R})-1-[[3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1~{H}-pyrrol-2-yl]carbonylamino]ethyl]-1~{H}-pyrazole-5-carboxamide
FormulaC19 H19 F3 N6 O2
Molecular Weight420.388
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
SMILESCACTVS3.385C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
SMILESOpenEye OEToolkits2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F
InChIInChI1.03 InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1
InChIKeyInChI1.03 YOVYZOJIMZERTC-SNVBAGLBSA-N

Related Resource References

Resource NameReference
PubChem 155908680