XCM

3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-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 Count52
Chiral Atom Count1
Bond Count55
Aromatic Bond Count16
2D diagram of XCM
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Chemical Component Summary

Name3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-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-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide
FormulaC21 H22 F3 N5 O
Molecular Weight417.427
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
SMILESCACTVS3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
SMILESOpenEye OEToolkits2.0.7Cc1cc(n[nH]1)C(C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C
InChIInChI1.03 InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeyInChI1.03 YRNNMQCLHYNIHR-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 155908678