2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate

C31H27ClF3N7O6S — CID 89405141

About 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate

2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate (PubChem CID 89405141) has the molecular formula C31H27ClF3N7O6S and a molecular weight of 718.11 g/mol. Its IUPAC name is 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
• PubChem CID: 89405141
• Molecular Formula: C31H27ClF3N7O6S
• Molecular Weight: 718.11 g/mol
• Exact Mass: 717.14
• IUPAC Name: 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
• SMILES: CN(CC[NH3+])C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C24H19ClF3N7O3.C7H8O3S/c1-33(8-5-29)23(37)35-21-17(3-2-6-31-21)19(32-35)13-34-7-4-18(24(26,27)28)20(22(34)36)38-16-10-14(12-30)9-15(25)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,9-11H,5,8,13,29H2,1H3;2-5H,1H3,(H,8,9,10)
• InChIKey: GIDBCLFKFINNPP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 190.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.11
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate?

The IUPAC name of 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate (CID 89405141) is 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate.

What is the SMILES notation for 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate?

The canonical SMILES for 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate is CN(CC[NH3+])C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate?

The InChIKey is GIDBCLFKFINNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3.C7H8O3S/c1-33(8-5-29)23(37)35-21-17(3-2-6-31-21)19(32-35)13-34-7-4-18(24(26,27)28)20(22(34)36)38-16-10-14(12-30)9-15(25)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,9-11H,5,8,13,29H2,1H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate?

2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate has a molecular weight of 718.11 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 89405141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).