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4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

Created:2020-05-22
Last modified:  2020-07-22

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count2
Bond Count72
Aromatic Bond Count22
2D diagram of ULY
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Chemical Component Summary

Name4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Systematic Name (OpenEye OEToolkits)4-[3-[(6~{R},8~{a}~{S})-3-oxidanylidene-2,5,6,7,8,8~{a}-hexahydro-1~{H}-indolizin-6-yl]-8-azanyl-imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
FormulaC28 H26 F3 N7 O3
Molecular Weight565.546
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1ccn2c(c1N)c(nc2C3CN4C(CC3)CCC4=O)c5ccc(cc5OC)C(Nc6nccc(c6)C(F)(F)F)=O
SMILESCACTVS3.385COc1cc(ccc1c2nc([CH]3CC[CH]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7COc1cc(ccc1c2c3c(nccn3c(n2)C4CCC5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
Canonical SMILESCACTVS3.385 COc1cc(ccc1c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F
InChIInChI1.03 InChI=1S/C28H26F3N7O3/c1-41-20-12-15(27(40)35-21-13-17(8-9-33-21)28(29,30)31)3-6-19(20)23-24-25(32)34-10-11-37(24)26(36-23)16-2-4-18-5-7-22(39)38(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/s1
InChIKeyInChI1.03 OMIQRSKHABIPRH-AEFFLSMTSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4114929
PubChem 76902376
ChEMBL CHEMBL4114929