1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C195H186Cl6F19N28O9+ — CID 159369175

IUPAC1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESC.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4ccc(N)nc4)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4cccnc4F)c3)cc2C(F)(F)F)CC1.CNc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1.COc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl.C[C@@H](Oc1ccc2[nH]nc(/C=C/C3=C[N+](CCO)=NC3)c2c1)c1c(Cl)cncc1Cl.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C30H28F3N5O.C29H27ClF3N3O2.C29H27ClF3N3O.C29H30F3N5O.C28H24ClF4N3O.C28H26ClF3N4O.C21H20Cl2N5O2.CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-35-12-14-36(15-13-35)19-24-6-5-20(16-25(24)29(31,32)33)17-27(37)23-9-10-26(30)22(18-23)8-7-21-4-3-11-34-28(21)38-2;1-20-22(4-3-11-34-20)7-8-23-18-24(9-10-27(23)30)28(37)17-21-5-6-25(26(16-21)29(31,32)33)19-36-14-12-35(2)13-15-36;1-20-4-6-23(15-22(20)7-5-21-14-26(33-2)18-34-17-21)28(38)35-25-9-8-24(27(16-25)29(30,31)32)19-37-12-10-36(3)11-13-37;1-35-11-13-36(14-12-35)18-23-5-4-19(15-24(23)28(31,32)33)16-26(37)22-8-9-25(29)21(17-22)7-6-20-3-2-10-34-27(20)30;1-35-10-12-36(13-11-35)18-23-6-3-20(14-24(23)28(30,31)32)15-26(37)22-7-8-25(29)21(16-22)5-2-19-4-9-27(33)34-17-19;1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;4,6,8-9,14-18,33H,10-13,19H2,1-3H3,(H,35,38);2-5,8-10,15,17H,11-14,16,18H2,1H3;3-4,6-9,14,16-17H,10-13,15,18H2,1H3,(H2,33,34);2-5,8,10-13,29H,6-7,9H2,1H3,(H,26,27);1H4/q;;;;;;+1;/b;;;;;;4-2+;/t;;;;;;13-;/m......1./s1
InChIKeyVHLYGFZEXHFCFB-YNWXXYEXSA-N
MW3639.50 g/mol
LogP36.23
Rot. Bonds38

About 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159369175) has the molecular formula C195H186Cl6F19N28O9+ and a molecular weight of 3639.50 g/mol. Its IUPAC name is 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID159369175
Molecular FormulaC195H186Cl6F19N28O9+
Molecular Weight3639.50 g/mol
Exact Mass3634.28
IUPAC Name1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESC.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4ccc(N)nc4)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4cccnc4F)c3)cc2C(F)(F)F)CC1.CNc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1.COc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl.C[C@@H](Oc1ccc2[nH]nc(/C=C/C3=C[N+](CCO)=NC3)c2c1)c1c(Cl)cncc1Cl.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C30H28F3N5O.C29H27ClF3N3O2.C29H27ClF3N3O.C29H30F3N5O.C28H24ClF4N3O.C28H26ClF3N4O.C21H20Cl2N5O2.CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-35-12-14-36(15-13-35)19-24-6-5-20(16-25(24)29(31,32)33)17-27(37)23-9-10-26(30)22(18-23)8-7-21-4-3-11-34-28(21)38-2;1-20-22(4-3-11-34-20)7-8-23-18-24(9-10-27(23)30)28(37)17-21-5-6-25(26(16-21)29(31,32)33)19-36-14-12-35(2)13-15-36;1-20-4-6-23(15-22(20)7-5-21-14-26(33-2)18-34-17-21)28(38)35-25-9-8-24(27(16-25)29(30,31)32)19-37-12-10-36(3)11-13-37;1-35-11-13-36(14-12-35)18-23-5-4-19(15-24(23)28(31,32)33)16-26(37)22-8-9-25(29)21(17-22)7-6-20-3-2-10-34-27(20)30;1-35-10-12-36(13-11-35)18-23-6-3-20(14-24(23)28(30,31)32)15-26(37)22-7-8-25(29)21(16-22)5-2-19-4-9-27(33)34-17-19;1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;4,6,8-9,14-18,33H,10-13,19H2,1-3H3,(H,35,38);2-5,8-10,15,17H,11-14,16,18H2,1H3;3-4,6-9,14,16-17H,10-13,15,18H2,1H3,(H2,33,34);2-5,8,10-13,29H,6-7,9H2,1H3,(H,26,27);1H4/q;;;;;;+1;/b;;;;;;4-2+;/t;;;;;;13-;/m......1./s1
InChIKeyVHLYGFZEXHFCFB-YNWXXYEXSA-N
XLogP36.23
TPSA381.65 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003639.50
LogP ≤ 536.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2,5-dimethylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 159323982
N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 159602239
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 161398503
N-[5-chloro-2-[[2-fluoro-5-methyl-4-(4-propanoylphenyl)phenyl]methyl]pyrimidin-4-yl]-N-quinolin-3-ylacetamide;1-[4-[4-[[5-chloro-4-(2H-indazol-3-ylmethyl)pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]phenyl]propan-1-one;4-[5-methoxy-2-methyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
CID 157392376
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;3-methylnaphthalene-2-carboxamide;(3-methylnaphthalen-2-yl)methanamine;3-methylquinoline;4-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 159286747
2-(4-chlorophenyl)-4-ethoxy-N-[3-(4H-pyrazol-3-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-2-(2-methoxy-4-pyridinyl)quinoline-7-carboxamide;4-ethoxy-2-(2-methoxy-4-pyridinyl)-N-[2-(2H-triazol-4-yl)ethyl]quinoline-7-carboxamide;2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-4-(2-methoxy-4-pyridinyl)quinazoline-7-carboxamide;2-(4-fluorophenyl)-4-(2-methoxy-4-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinazoline-7-carboxamide
CID 159628795
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-chloro-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;6-fluoro-7-methylisoquinolin-1-amine;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 160292130
2-(4-chlorophenyl)-4-[(1R)-1-fluoropropyl]-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide;4-ethoxy-3-fluoro-2-(4-fluorophenyl)-N-[3-(2H-triazol-4-yl)propyl]quinoline-7-carboxamide;4-ethoxy-2-(2-methoxy-4-pyridinyl)-N-[3-(5-methyl-2H-triazol-4-yl)propyl]quinoline-7-carboxamide;4-ethoxy-2-(2-methyl-4-pyridinyl)-N-[3-(5-methyl-2H-triazol-4-yl)propyl]quinoline-7-carboxamide;4-ethoxy-2-(2-methyl-4-pyridinyl)-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)quinoline-7-carboxamide
CID 162153483
4-(2-aminopyrimidin-4-yl)-N-[(2-chlorophenyl)methyl]benzamide;4-(2-aminopyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]benzamide;4-(2-aminopyrimidin-4-yl)-N-[(2-fluorophenyl)methyl]benzamide;4-(2-aminopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]benzamide;4-(2-aminopyrimidin-4-yl)-N-[(2-methoxyphenyl)methyl]benzamide;4-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]benzamide;4-(6-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]benzamide;4-(1H-indazol-5-yl)-N-[(3-methoxyphenyl)methyl]benzamide;4-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide;N-[(3-methoxyphenyl)methyl]-4-[6-(prop-2-enylamino)pyrimidin-4-yl]benzamide
CID 173112083

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159369175) is 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is C.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4ccc(N)nc4)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)c(C#Cc4cccnc4F)c3)cc2C(F)(F)F)CC1.CNc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1.COc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl.C[C@@H](Oc1ccc2[nH]nc(/C=C/C3=C[N+](CCO)=NC3)c2c1)c1c(Cl)cncc1Cl.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ncccc1C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VHLYGFZEXHFCFB-YNWXXYEXSA-N. The full InChI is InChI=1S/C30H28F3N5O.C29H27ClF3N3O2.C29H27ClF3N3O.C29H30F3N5O.C28H24ClF4N3O.C28H26ClF3N4O.C21H20Cl2N5O2.CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-35-12-14-36(15-13-35)19-24-6-5-20(16-25(24)29(31,32)33)17-27(37)23-9-10-26(30)22(18-23)8-7-21-4-3-11-34-28(21)38-2;1-20-22(4-3-11-34-20)7-8-23-18-24(9-10-27(23)30)28(37)17-21-5-6-25(26(16-21)29(31,32)33)19-36-14-12-35(2)13-15-36;1-20-4-6-23(15-22(20)7-5-21-14-26(33-2)18-34-17-21)28(38)35-25-9-8-24(27(16-25)29(30,31)32)19-37-12-10-36(3)11-13-37;1-35-11-13-36(14-12-35)18-23-5-4-19(15-24(23)28(31,32)33)16-26(37)22-8-9-25(29)21(17-22)7-6-20-3-2-10-34-27(20)30;1-35-10-12-36(13-11-35)18-23-6-3-20(14-24(23)28(30,31)32)15-26(37)22-7-8-25(29)21(16-22)5-2-19-4-9-27(33)34-17-19;1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;3-6,9-11,16,18H,12-15,17,19H2,1-2H3;4,6,8-9,14-18,33H,10-13,19H2,1-3H3,(H,35,38);2-5,8-10,15,17H,11-14,16,18H2,1H3;3-4,6-9,14,16-17H,10-13,15,18H2,1H3,(H2,33,34);2-5,8,10-13,29H,6-7,9H2,1H3,(H,26,27);1H4/q;;;;;;+1;/b;;;;;;4-2+;/t;;;;;;13-;/m......1./s1.
What are the key properties of 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 3639.50 g/mol, XLogP of 36.23, 38 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]-4-chlorophenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methoxy-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-chloro-3-[2-(2-methyl-3-pyridinyl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3H-pyrazol-1-ium-1-yl]ethanol;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159369175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).