XCV

N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

Created: 2020-12-11
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count16
2D diagram of XCV
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Chemical Component Summary

NameN-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R})-1-(5-cyano-1~{H}-pyrazol-3-yl)ethyl]-3-methyl-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide
FormulaC21 H19 F3 N6 O
Molecular Weight428.41
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
SMILESCACTVS3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N
SMILESOpenEye OEToolkits2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)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)c4cc([nH]n4)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F
InChIInChI1.03 InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1
InChIKeyInChI1.03 POQZTSJDTKESSW-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 155908679