5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid

C22H17F2N5O5S — CID 155591854

About 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid

5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid (PubChem CID 155591854) has the molecular formula C22H17F2N5O5S and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
• PubChem CID: 155591854
• Molecular Formula: C22H17F2N5O5S
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.09
• IUPAC Name: 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F
• InChI: InChI=1S/C22H17F2N5O5S/c1-2-7-35(33,34)29-19-15(23)5-4-13(17(19)24)20(30)18-14-8-12(10-26-21(14)28-27-18)11-3-6-16(22(31)32)25-9-11/h3-6,8-10,29H,2,7H2,1H3,(H,31,32)(H,26,27,28)
• InChIKey: MHYYEUMPKSJJHG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid (CID 155591854) is 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F.

What is the InChIKey of 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The InChIKey is MHYYEUMPKSJJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O5S/c1-2-7-35(33,34)29-19-15(23)5-4-13(17(19)24)20(30)18-14-8-12(10-26-21(14)28-27-18)11-3-6-16(22(31)32)25-9-11/h3-6,8-10,29H,2,7H2,1H3,(H,31,32)(H,26,27,28).

What are the key properties of 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid?

5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155591854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).