XC7

3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

Created: 2020-12-10
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count16
2D diagram of XC7
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Chemical Component Summary

Name3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)3-methyl-~{N}-[(1~{R})-1-(1~{H}-1,2,4-triazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide
FormulaC19 H19 F3 N6 O
Molecular Weight404.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C
SMILESCACTVS3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
SMILESOpenEye OEToolkits2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
InChIInChI1.03 InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1
InChIKeyInChI1.03 JUBPRXDFKLPILK-LLVKDONJSA-N

Related Resource References

Resource NameReference
PubChem 155908677