N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid

C25H23ClF3N7O6S — CID 53482647

About N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid

N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid (PubChem CID 53482647) has the molecular formula C25H23ClF3N7O6S and a molecular weight of 642.02 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
• PubChem CID: 53482647
• Molecular Formula: C25H23ClF3N7O6S
• Molecular Weight: 642.02 g/mol
• Exact Mass: 641.11
• IUPAC Name: N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
• SMILES: CN(CCN)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.CS(=O)(=O)O
• InChI: InChI=1S/C24H19ClF3N7O3.CH4O3S/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;1-5(2,3)4/h2-4,6-7,9-11H,5,8,13,29H2,1H3;1H3,(H,2,3,4)
• InChIKey: FOJJUBFKWFAQAW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 186.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.02
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
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 N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid?

The IUPAC name of N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid (CID 53482647) is N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid.

What is the SMILES notation for N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid?

The canonical SMILES for N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid is CN(CCN)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.CS(=O)(=O)O.

What is the InChIKey of N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid?

The InChIKey is FOJJUBFKWFAQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3.CH4O3S/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;1-5(2,3)4/h2-4,6-7,9-11H,5,8,13,29H2,1H3;1H3,(H,2,3,4).

What are the key properties of N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid?

N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid has a molecular weight of 642.02 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid is sourced from PubChem (CID 53482647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).