2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone

C29H33F3N8O3 — CID 58563311

About 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563311) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563311
• Molecular Formula: C29H33F3N8O3
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: COCCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1
• InChI: InChI=1S/C29H33F3N8O3/c1-19-27(40-18-26(35-36-40)25-17-34-37(3)20(25)2)11-21(16-33-19)12-28(41)22-13-23(15-24(14-22)43-29(30,31)32)39-7-5-38(6-8-39)9-10-42-4/h11,13-18H,5-10,12H2,1-4H3
• InChIKey: SLWNZRLCSVIARJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 103.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone (CID 58563311) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone.

What is the SMILES notation for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone is COCCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1.

What is the InChIKey of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is SLWNZRLCSVIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-19-27(40-18-26(35-36-40)25-17-34-37(3)20(25)2)11-21(16-33-19)12-28(41)22-13-23(15-24(14-22)43-29(30,31)32)39-7-5-38(6-8-39)9-10-42-4/h11,13-18H,5-10,12H2,1-4H3.

What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone?

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 598.63 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).