5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid

C23H18F2N4O5S — CID 68790095

About 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid

5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid (PubChem CID 68790095) has the molecular formula C23H18F2N4O5S and a molecular weight of 500.48 g/mol. Its IUPAC name is 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
• PubChem CID: 68790095
• Molecular Formula: C23H18F2N4O5S
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.10
• IUPAC Name: 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F
• InChI: InChI=1S/C23H18F2N4O5S/c1-2-7-35(33,34)29-17-6-4-16(24)19(20(17)25)21(30)15-11-28-22-14(15)8-13(10-27-22)12-3-5-18(23(31)32)26-9-12/h3-6,8-11,29H,2,7H2,1H3,(H,27,28)(H,31,32)
• InChIKey: LEUMKGUARVGZOZ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid (CID 68790095) is 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F.

What is the InChIKey of 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?

The InChIKey is LEUMKGUARVGZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O5S/c1-2-7-35(33,34)29-17-6-4-16(24)19(20(17)25)21(30)15-11-28-22-14(15)8-13(10-27-22)12-3-5-18(23(31)32)26-9-12/h3-6,8-11,29H,2,7H2,1H3,(H,27,28)(H,31,32).

What are the key properties of 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?

5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 500.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68790095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).