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Summary

Name:3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
Formula:C27 H32 F N10 O S
Formal charge:3
Molecular weight:563.673 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
OpenEye OEToolkits1.7.6N-(3-fluoranylpyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-1-ium-3-yl]pyrazol-1-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1c[nH+]ccc1NC(=O)Cn2ncc(c2)c3c[nH+]c4n3cc(nc4Nc5snc(c5)C[NH+]6CC(C)CCC6)C
InChIInChI1.03InChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H,32,34)(H,29,33,39)/p+3/t17-/m1/s1
InChIKeyInChI1.03PBHYAPKEUOBQSL-QGZVFWFLSA-Q
SMILES_CANONICALCACTVS3.370C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
SMILESCACTVS3.370C[CH]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCC[C@H](C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F
SMILESOpenEye OEToolkits1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCCC(C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F