N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C24H17F5N4O4S — CID 175745314

About N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175745314) has the molecular formula C24H17F5N4O4S and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175745314
• Molecular Formula: C24H17F5N4O4S
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]ncc4c3)c2F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H16F2N4O2S.C2HF3O2/c1-13-3-4-14(2)20(9-13)31(29,30)28-19-8-7-18(23)17(21(19)24)6-5-15-10-16-12-26-27-22(16)25-11-15;3-2(4,5)1(6)7/h3-4,7-12,28H,1-2H3,(H,25,26,27);(H,6,7)
• InChIKey: BKTJVUQLZHEFMU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 175745314) is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]ncc4c3)c2F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is BKTJVUQLZHEFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2S.C2HF3O2/c1-13-3-4-14(2)20(9-13)31(29,30)28-19-8-7-18(23)17(21(19)24)6-5-15-10-16-12-26-27-22(16)25-11-15;3-2(4,5)1(6)7/h3-4,7-12,28H,1-2H3,(H,25,26,27);(H,6,7).

What are the key properties of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175745314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).