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

C28H31F3N8O2 — CID 58563392

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563392) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[methyl-(1-methylpyrrolidin-3-yl)amino]-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-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563392
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N(C)C3CCN(C)C3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H31F3N8O2/c1-17-26(39-16-25(34-35-39)24-14-33-38(5)18(24)2)8-19(13-32-17)9-27(40)20-10-22(12-23(11-20)41-28(29,30)31)37(4)21-6-7-36(3)15-21/h8,10-14,16,21H,6-7,9,15H2,1-5H3
• InChIKey: NDQCYXDSKOHTJF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 94.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[methyl-(1-methylpyrrolidin-3-yl)amino]-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-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone (CID 58563392) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[methyl-(1-methylpyrrolidin-3-yl)amino]-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-[methyl-(1-methylpyrrolidin-3-yl)amino]-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-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N(C)C3CCN(C)C3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is NDQCYXDSKOHTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-17-26(39-16-25(34-35-39)24-14-33-38(5)18(24)2)8-19(13-32-17)9-27(40)20-10-22(12-23(11-20)41-28(29,30)31)37(4)21-6-7-36(3)15-21/h8,10-14,16,21H,6-7,9,15H2,1-5H3.

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 568.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).