UM4

4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-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 Count71
Chiral Atom Count2
Bond Count77
Aromatic Bond Count22
2D diagram of UM4
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Chemical Component Summary

Name4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-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-cyclopropyloxy-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
FormulaC30 H28 F3 N7 O3
Molecular Weight591.584
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(CC4)=O)c6ccc(C(Nc5nccc(C(F)(F)F)c5)=O)cc6OC7CC7)N
SMILESCACTVS3.385Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[CH]6CC[CH]7CCC(=O)N7C6
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C(=O)Nc2cc(ccn2)C(F)(F)F)OC3CC3)c4c5c(nccn5c(n4)C6CCC7CCC(=O)N7C6)N
Canonical SMILESCACTVS3.385 Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[C@@H]6CC[C@H]7CCC(=O)N7C6
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1C(=O)Nc2cc(ccn2)C(F)(F)F)OC3CC3)c4c5c(nccn5c(n4)[C@@H]6CC[C@H]7CCC(=O)N7C6)N
InChIInChI1.03 InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-10-35-23(14-18)37-29(42)16-2-7-21(22(13-16)43-20-5-6-20)25-26-27(34)36-11-12-39(26)28(38-25)17-1-3-19-4-8-24(41)40(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKeyInChI1.03 WMMNTQFZCHUZSM-MJGOQNOKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4107779
PubChem 90283326
ChEMBL CHEMBL4107779