3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one

C234H265F9N27O28S+3 — CID 160755803

IUPAC3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12
InChIInChI=1S/C37H38F3N9O3.C37H37F3N8O3S.C32H38FN2O5.C32H38FN2O4.C32H37FN2O4.C32H39N2O5.C32H38N2O4/c1-23-6-7-25(34(50)43-27-10-8-26(29(19-27)37(38,39)40)22-48-16-14-47(5)15-17-48)18-24(23)9-11-28-21-41-33-30(12-13-42-49(28)33)44-35(51)45-32-20-31(52-46-32)36(2,3)4;1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4;1-32(2,23-36)31-21-27(34-40-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)39-18-6-17-35(38)15-4-3-5-16-35;1-32(2,3)31-22-27(34-39-31)21-28(36)20-25-10-8-24(9-11-25)12-13-26-14-15-29(23-30(26)33)38-19-7-18-35(37)16-5-4-6-17-35;1-32(2,23-36)31-21-27(34-39-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)38-18-6-17-35-15-4-3-5-16-35;1-32(2,24-35)31-23-28(33-39-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)38-20-6-19-34(37)17-4-3-5-18-34;1-32(2,24-35)31-23-28(33-38-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)37-20-6-19-34-17-4-3-5-18-34/h6-8,10,12-13,18-21H,14-17,22H2,1-5H3,(H,43,50)(H2,44,45,46,51);6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50);7-10,13-14,21-22,36,38H,3-6,15-20,23H2,1-2H3;8-11,14-15,22-23,37H,4-7,16-21H2,1-3H3;7-10,13-14,21-22,36H,3-6,15-20,23H2,1-2H3;9-16,23,35,37H,3-6,17-22,24H2,1-2H3;9-16,23,35H,3-6,17-22,24H2,1-2H3/q;;2*+1;;+1;
InChIKeyRXKIRCCPKYRUBN-UHFFFAOYSA-N
MW4106.90 g/mol
LogP39.66
Rot. Bonds65

About 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one

3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one (PubChem CID 160755803) has the molecular formula C234H265F9N27O28S+3 and a molecular weight of 4106.90 g/mol. Its IUPAC name is 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one.

Molecular Properties

Compound Name3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one
PubChem CID160755803
Molecular FormulaC234H265F9N27O28S+3
Molecular Weight4106.90 g/mol
Exact Mass4103.97
IUPAC Name3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12
InChIInChI=1S/C37H38F3N9O3.C37H37F3N8O3S.C32H38FN2O5.C32H38FN2O4.C32H37FN2O4.C32H39N2O5.C32H38N2O4/c1-23-6-7-25(34(50)43-27-10-8-26(29(19-27)37(38,39)40)22-48-16-14-47(5)15-17-48)18-24(23)9-11-28-21-41-33-30(12-13-42-49(28)33)44-35(51)45-32-20-31(52-46-32)36(2,3)4;1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4;1-32(2,23-36)31-21-27(34-40-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)39-18-6-17-35(38)15-4-3-5-16-35;1-32(2,3)31-22-27(34-39-31)21-28(36)20-25-10-8-24(9-11-25)12-13-26-14-15-29(23-30(26)33)38-19-7-18-35(37)16-5-4-6-17-35;1-32(2,23-36)31-21-27(34-39-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)38-18-6-17-35-15-4-3-5-16-35;1-32(2,24-35)31-23-28(33-39-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)38-20-6-19-34(37)17-4-3-5-18-34;1-32(2,24-35)31-23-28(33-38-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)37-20-6-19-34-17-4-3-5-18-34/h6-8,10,12-13,18-21H,14-17,22H2,1-5H3,(H,43,50)(H2,44,45,46,51);6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50);7-10,13-14,21-22,36,38H,3-6,15-20,23H2,1-2H3;8-11,14-15,22-23,37H,4-7,16-21H2,1-3H3;7-10,13-14,21-22,36H,3-6,15-20,23H2,1-2H3;9-16,23,35,37H,3-6,17-22,24H2,1-2H3;9-16,23,35H,3-6,17-22,24H2,1-2H3/q;;2*+1;;+1;
InChIKeyRXKIRCCPKYRUBN-UHFFFAOYSA-N
XLogP39.66
TPSA671.19 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds65
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004106.90
LogP ≤ 539.66
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Analyze 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one?
The IUPAC name of 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one (CID 160755803) is 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one.
What is the SMILES notation for 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one?
The canonical SMILES for 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cc3F)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3)cc2)no1.CC(C)(CO)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCC[N+]4(O)CCCCC4)cc3F)cc2)no1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1csc2c(NC(=O)Nc3cc(C(C)(C)C)on3)ncnc12.
What is the InChIKey of 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one?
The InChIKey is RXKIRCCPKYRUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N9O3.C37H37F3N8O3S.C32H38FN2O5.C32H38FN2O4.C32H37FN2O4.C32H39N2O5.C32H38N2O4/c1-23-6-7-25(34(50)43-27-10-8-26(29(19-27)37(38,39)40)22-48-16-14-47(5)15-17-48)18-24(23)9-11-28-21-41-33-30(12-13-42-49(28)33)44-35(51)45-32-20-31(52-46-32)36(2,3)4;1-22-6-7-24(34(49)43-27-11-10-25(28(17-27)37(38,39)40)19-48-14-12-47(5)13-15-48)16-23(22)8-9-26-20-52-32-31(26)41-21-42-33(32)45-35(50)44-30-18-29(51-46-30)36(2,3)4;1-32(2,23-36)31-21-27(34-40-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)39-18-6-17-35(38)15-4-3-5-16-35;1-32(2,3)31-22-27(34-39-31)21-28(36)20-25-10-8-24(9-11-25)12-13-26-14-15-29(23-30(26)33)38-19-7-18-35(37)16-5-4-6-17-35;1-32(2,23-36)31-21-27(34-39-31)20-28(37)19-25-9-7-24(8-10-25)11-12-26-13-14-29(22-30(26)33)38-18-6-17-35-15-4-3-5-16-35;1-32(2,24-35)31-23-28(33-39-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)38-20-6-19-34(37)17-4-3-5-18-34;1-32(2,24-35)31-23-28(33-38-31)22-29(36)21-27-11-9-25(10-12-27)7-8-26-13-15-30(16-14-26)37-20-6-19-34-17-4-3-5-18-34/h6-8,10,12-13,18-21H,14-17,22H2,1-5H3,(H,43,50)(H2,44,45,46,51);6-7,10-11,16-18,20-21H,12-15,19H2,1-5H3,(H,43,49)(H2,41,42,44,45,46,50);7-10,13-14,21-22,36,38H,3-6,15-20,23H2,1-2H3;8-11,14-15,22-23,37H,4-7,16-21H2,1-3H3;7-10,13-14,21-22,36H,3-6,15-20,23H2,1-2H3;9-16,23,35,37H,3-6,17-22,24H2,1-2H3;9-16,23,35H,3-6,17-22,24H2,1-2H3/q;;2*+1;;+1;.
What are the key properties of 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one?
3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one has a molecular weight of 4106.90 g/mol, XLogP of 39.66, 65 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[4-[2-[2-fluoro-4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[4-[2-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]-3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-[3-(1-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 160755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).