[(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate

C17H19F3N4O5S — CID 146457393

About [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate

[(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate (PubChem CID 146457393) has the molecular formula C17H19F3N4O5S and a molecular weight of 448.42 g/mol. Its IUPAC name is [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate
• PubChem CID: 146457393
• Molecular Formula: C17H19F3N4O5S
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.10
• IUPAC Name: [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate
• SMILES: COc1nccc(C(=O)N2CCc3c(nn(C)c3OS(=O)(=O)C(F)(F)F)[C@@H]2C)c1C
• InChI: InChI=1S/C17H19F3N4O5S/c1-9-11(5-7-21-14(9)28-4)15(25)24-8-6-12-13(10(24)2)22-23(3)16(12)29-30(26,27)17(18,19)20/h5,7,10H,6,8H2,1-4H3/t10-/m0/s1
• InChIKey: MTQJAPUDTXRHJW-JTQLQIEISA-N
• XLogP: 2.12
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate?

The IUPAC name of [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate (CID 146457393) is [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate?

The canonical SMILES for [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate is COc1nccc(C(=O)N2CCc3c(nn(C)c3OS(=O)(=O)C(F)(F)F)[C@@H]2C)c1C.

What is the InChIKey of [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate?

The InChIKey is MTQJAPUDTXRHJW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F3N4O5S/c1-9-11(5-7-21-14(9)28-4)15(25)24-8-6-12-13(10(24)2)22-23(3)16(12)29-30(26,27)17(18,19)20/h5,7,10H,6,8H2,1-4H3/t10-/m0/s1.

What are the key properties of [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate?

[(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate has a molecular weight of 448.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-6-(2-methoxy-3-methylpyridine-4-carbonyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).