5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid

C53H59F6N17O3 — CID 159766105

About 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 159766105) has the molecular formula C53H59F6N17O3 and a molecular weight of 1096.16 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
• PubChem CID: 159766105
• Molecular Formula: C53H59F6N17O3
• Molecular Weight: 1096.16 g/mol
• Exact Mass: 1095.49
• IUPAC Name: 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
• SMILES: CN1CCN(c2cc(C(=O)O)cc(C(F)(F)F)c2)CC1.Cc1ncc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ncc(N)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C27H29F3N8O.C13H15F3N2O2.C13H15N7/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(27(28,29)30)13-22(12-20)37-7-5-35(3)6-8-37;1-17-2-4-18(5-3-17)11-7-9(12(19)20)6-10(8-11)13(14,15)16;1-8-13(4-10(14)5-15-8)20-7-12(17-18-20)11-6-16-19(3)9(11)2/h9,11-16H,5-8,10H2,1-4H3;6-8H,2-5H2,1H3,(H,19,20);4-7H,14H2,1-3H3
• InChIKey: NFNDMFSXLNLFJY-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 216.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.16
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid (CID 159766105) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid is CN1CCN(c2cc(C(=O)O)cc(C(F)(F)F)c2)CC1.Cc1ncc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ncc(N)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?

The InChIKey is NFNDMFSXLNLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O.C13H15F3N2O2.C13H15N7/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(27(28,29)30)13-22(12-20)37-7-5-35(3)6-8-37;1-17-2-4-18(5-3-17)11-7-9(12(19)20)6-10(8-11)13(14,15)16;1-8-13(4-10(14)5-15-8)20-7-12(17-18-20)11-6-16-19(3)9(11)2/h9,11-16H,5-8,10H2,1-4H3;6-8H,2-5H2,1H3,(H,19,20);4-7H,14H2,1-3H3.

What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 1096.16 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).