1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C145H159F15N31O5+ — CID 158827034

IUPAC1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESC.Cc1cc2ccc(-c3cc(NC(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3n(C)nc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)[n+]3C)cc2cn1.Cc1cc2ccc(C3=CC(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)=NC3)cc2cn1.Cc1ncc2cc(-c3cc(CC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1
InChIInChI=1S/C29H32F3N7O.3C29H31F3N6O.C28H29F3N6O.CH4/c1-18-13-20-5-6-22(15-23(20)17-33-18)26-38(3)27(36-39(26)4)35-28(40)34-24-8-7-21(25(16-24)29(30,31)32)14-19-9-11-37(2)12-10-19;1-18-33-17-22-13-21(5-7-26(22)34-18)27-15-24(36-38(27)3)16-28(39)35-23-6-4-20(25(14-23)29(30,31)32)12-19-8-10-37(2)11-9-19;1-19-12-21-6-7-22(15-24(21)17-33-19)26-16-27(35-37(26)3)34-28(39)14-20-4-5-23(25(13-20)29(30,31)32)18-38-10-8-36(2)9-11-38;1-18-12-20-4-5-22(14-23(20)17-33-18)26-16-27(36-38(26)3)35-28(39)34-24-7-6-21(25(15-24)29(30,31)32)13-19-8-10-37(2)11-9-19;1-18-11-19-3-4-20(12-22(19)15-32-18)23-13-26(33-16-23)35-27(38)34-24-6-5-21(25(14-24)28(29,30)31)17-37-9-7-36(2)8-10-37;/h5-8,13,15-17,19H,9-12,14H2,1-4H3,(H-,34,35,36,40);4-7,13-15,17,19H,8-12,16H2,1-3H3,(H,35,39);4-7,12-13,15-17H,8-11,14,18H2,1-3H3,(H,34,35,39);4-7,12,14-17,19H,8-11,13H2,1-3H3,(H2,34,35,36,39);3-6,11-15H,7-10,16-17H2,1-2H3,(H2,33,34,35,38);1H4/p+1
InChIKeyMJQKSGSQKGWCGC-UHFFFAOYSA-O
MW2701.05 g/mol
LogP27.68
Rot. Bonds26

About 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 158827034) has the molecular formula C145H159F15N31O5+ and a molecular weight of 2701.05 g/mol. Its IUPAC name is 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID158827034
Molecular FormulaC145H159F15N31O5+
Molecular Weight2701.05 g/mol
Exact Mass2699.29
IUPAC Name1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESC.Cc1cc2ccc(-c3cc(NC(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3n(C)nc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)[n+]3C)cc2cn1.Cc1cc2ccc(C3=CC(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)=NC3)cc2cn1.Cc1ncc2cc(-c3cc(CC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1
InChIInChI=1S/C29H32F3N7O.3C29H31F3N6O.C28H29F3N6O.CH4/c1-18-13-20-5-6-22(15-23(20)17-33-18)26-38(3)27(36-39(26)4)35-28(40)34-24-8-7-21(25(16-24)29(30,31)32)14-19-9-11-37(2)12-10-19;1-18-33-17-22-13-21(5-7-26(22)34-18)27-15-24(36-38(27)3)16-28(39)35-23-6-4-20(25(14-23)29(30,31)32)12-19-8-10-37(2)11-9-19;1-19-12-21-6-7-22(15-24(21)17-33-19)26-16-27(35-37(26)3)34-28(39)14-20-4-5-23(25(13-20)29(30,31)32)18-38-10-8-36(2)9-11-38;1-18-12-20-4-5-22(14-23(20)17-33-18)26-16-27(36-38(26)3)35-28(39)34-24-7-6-21(25(15-24)29(30,31)32)13-19-8-10-37(2)11-9-19;1-18-11-19-3-4-20(12-22(19)15-32-18)23-13-26(33-16-23)35-27(38)34-24-6-5-21(25(14-24)28(29,30)31)17-37-9-7-36(2)8-10-37;/h5-8,13,15-17,19H,9-12,14H2,1-4H3,(H-,34,35,36,40);4-7,13-15,17,19H,8-12,16H2,1-3H3,(H,35,39);4-7,12-13,15-17H,8-11,14,18H2,1-3H3,(H,34,35,39);4-7,12,14-17,19H,8-11,13H2,1-3H3,(H2,34,35,36,39);3-6,11-15H,7-10,16-17H2,1-2H3,(H2,33,34,35,38);1H4/p+1
InChIKeyMJQKSGSQKGWCGC-UHFFFAOYSA-O
XLogP27.68
TPSA369.13 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002701.05
LogP ≤ 527.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,7-dimethyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181501
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134564790
2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide
CID 134564818
N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134576461
N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134576462
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 139465068
N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 139465070
N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane
CID 142369002
N-[5-[1-[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-4-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluoroanilino]ethyl-methylamino]-4-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-fluoro-2H-quinolin-6-yl]pyridin-3-yl]cyclohexanecarboxamide
CID 145034647

Frequently Asked Questions

What is the IUPAC name of 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 158827034) is 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is C.Cc1cc2ccc(-c3cc(NC(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1cc2ccc(-c3n(C)nc(NC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)[n+]3C)cc2cn1.Cc1cc2ccc(C3=CC(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)=NC3)cc2cn1.Cc1ncc2cc(-c3cc(CC(=O)Nc4ccc(CC5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.
What is the InChIKey of 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MJQKSGSQKGWCGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32F3N7O.3C29H31F3N6O.C28H29F3N6O.CH4/c1-18-13-20-5-6-22(15-23(20)17-33-18)26-38(3)27(36-39(26)4)35-28(40)34-24-8-7-21(25(16-24)29(30,31)32)14-19-9-11-37(2)12-10-19;1-18-33-17-22-13-21(5-7-26(22)34-18)27-15-24(36-38(27)3)16-28(39)35-23-6-4-20(25(14-23)29(30,31)32)12-19-8-10-37(2)11-9-19;1-19-12-21-6-7-22(15-24(21)17-33-19)26-16-27(35-37(26)3)34-28(39)14-20-4-5-23(25(13-20)29(30,31)32)18-38-10-8-36(2)9-11-38;1-18-12-20-4-5-22(14-23(20)17-33-18)26-16-27(36-38(26)3)35-28(39)34-24-7-6-21(25(15-24)29(30,31)32)13-19-8-10-37(2)11-9-19;1-18-11-19-3-4-20(12-22(19)15-32-18)23-13-26(33-16-23)35-27(38)34-24-6-5-21(25(14-24)28(29,30)31)17-37-9-7-36(2)8-10-37;/h5-8,13,15-17,19H,9-12,14H2,1-4H3,(H-,34,35,36,40);4-7,13-15,17,19H,8-12,16H2,1-3H3,(H,35,39);4-7,12-13,15-17H,8-11,14,18H2,1-3H3,(H,34,35,39);4-7,12,14-17,19H,8-11,13H2,1-3H3,(H2,34,35,36,39);3-6,11-15H,7-10,16-17H2,1-2H3,(H2,33,34,35,38);1H4/p+1.
What are the key properties of 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 2701.05 g/mol, XLogP of 27.68, 26 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 158827034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).