2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C144H154F15N35O7S2 — CID 158341120

About 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 158341120) has the molecular formula C144H154F15N35O7S2 and a molecular weight of 2836.16 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158341120
• Molecular Formula: C144H154F15N35O7S2
• Molecular Weight: 2836.16 g/mol
• Exact Mass: 2834.20
• IUPAC Name: 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CNc1ncc(-c2cn(-c3cc(CC(=O)c4cc(N(C)CCN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CNc1ncc(-c2cn(-c3cc(CC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C32H34F3N7O2.C29H32F3N7OS.C28H30F3N7O2.C28H30F3N7O.C27H28F3N7OS/c1-22-3-4-23(14-31(43)24-15-26(32(33,34)35)18-27(16-24)40-7-5-39(2)6-8-40)13-30(22)42-21-29(37-38-42)25-17-28(20-36-19-25)41-9-11-44-12-10-41;1-19-6-7-20(12-25(19)39-18-24(35-36-39)27-17-34-28(33-2)41-27)13-26(40)21-14-22(29(30,31)32)16-23(15-21)37(3)10-11-38-8-4-5-9-38;1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(37-9-7-35(3)8-10-37)15-23(14-21)40-28(29,30)31;1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(28(29,30)31)15-23(14-21)37-9-7-35(3)8-10-37;1-17-4-5-18(10-23(17)37-16-22(33-34-37)25-15-32-26(31-2)39-25)11-24(38)19-12-20(27(28,29)30)14-21(13-19)36-8-6-35(3)7-9-36/h3-4,13,15-21H,5-12,14H2,1-2H3;6-7,12,14-18H,4-5,8-11,13H2,1-3H3,(H,33,34);5-6,11,13-17H,7-10,12H2,1-4H3;5-6,11,13-17H,7-10,12H2,1-4H3;4-5,10,12-16H,6-9,11H2,1-3H3,(H,31,32)
• InChIKey: GRECZOZLKZCGGS-UHFFFAOYSA-N
• XLogP: 24.17
• TPSA: 391.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2836.16
LogP ≤ 5	24.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 158341120) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is CNc1ncc(-c2cn(-c3cc(CC(=O)c4cc(N(C)CCN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CNc1ncc(-c2cn(-c3cc(CC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is GRECZOZLKZCGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2.C29H32F3N7OS.C28H30F3N7O2.C28H30F3N7O.C27H28F3N7OS/c1-22-3-4-23(14-31(43)24-15-26(32(33,34)35)18-27(16-24)40-7-5-39(2)6-8-40)13-30(22)42-21-29(37-38-42)25-17-28(20-36-19-25)41-9-11-44-12-10-41;1-19-6-7-20(12-25(19)39-18-24(35-36-39)27-17-34-28(33-2)41-27)13-26(40)21-14-22(29(30,31)32)16-23(15-21)37(3)10-11-38-8-4-5-9-38;1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(37-9-7-35(3)8-10-37)15-23(14-21)40-28(29,30)31;1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(28(29,30)31)15-23(14-21)37-9-7-35(3)8-10-37;1-17-4-5-18(10-23(17)37-16-22(33-34-37)25-15-32-26(31-2)39-25)11-24(38)19-12-20(27(28,29)30)14-21(13-19)36-8-6-35(3)7-9-36/h3-4,13,15-21H,5-12,14H2,1-2H3;6-7,12,14-18H,4-5,8-11,13H2,1-3H3,(H,33,34);5-6,11,13-17H,7-10,12H2,1-4H3;5-6,11,13-17H,7-10,12H2,1-4H3;4-5,10,12-16H,6-9,11H2,1-3H3,(H,31,32).

What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2836.16 g/mol, XLogP of 24.17, 37 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).