[1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate

C24H23F3N6O4S — CID 162753706

About [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate

[1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 162753706) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate
• PubChem CID: 162753706
• Molecular Formula: C24H23F3N6O4S
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.15
• IUPAC Name: [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate
• SMILES: Cc1cc2c(N3CCN(C)c4cc(-c5cnn(C)c5)ncc43)cc(OS(=O)(=O)C(F)(F)F)cc2n(C)c1=O
• InChI: InChI=1S/C24H23F3N6O4S/c1-14-7-17-19(32(4)23(14)34)8-16(37-38(35,36)24(25,26)27)9-20(17)33-6-5-30(2)21-10-18(28-12-22(21)33)15-11-29-31(3)13-15/h7-13H,5-6H2,1-4H3
• InChIKey: BEHXOSFOLJTANS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 102.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate?

The IUPAC name of [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate (CID 162753706) is [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate?

The canonical SMILES for [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate is Cc1cc2c(N3CCN(C)c4cc(-c5cnn(C)c5)ncc43)cc(OS(=O)(=O)C(F)(F)F)cc2n(C)c1=O.

What is the InChIKey of [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate?

The InChIKey is BEHXOSFOLJTANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c1-14-7-17-19(32(4)23(14)34)8-16(37-38(35,36)24(25,26)27)9-20(17)33-6-5-30(2)21-10-18(28-12-22(21)33)15-11-29-31(3)13-15/h7-13H,5-6H2,1-4H3.

What are the key properties of [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate?

[1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 548.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162753706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).