4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide

C21H19N7O5S2 — CID 155599706

About 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide

4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide (PubChem CID 155599706) has the molecular formula C21H19N7O5S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
• PubChem CID: 155599706
• Molecular Formula: C21H19N7O5S2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.09
• IUPAC Name: 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
• SMILES: CS(=O)(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cc(C#N)ccn3)C2)n1
• InChI: InChI=1S/C21H19N7O5S2/c1-34(29,30)18-11-33-21(27-18)16-10-25-20-15(3-5-24-20)19(16)26-13-7-14(8-13)28-35(31,32)17-6-12(9-22)2-4-23-17/h2-6,10-11,13-14,28H,7-8H2,1H3,(H2,24,25,26)
• InChIKey: YLIZKZZVLRDGAQ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 183.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?

The IUPAC name of 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide (CID 155599706) is 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide.

What is the SMILES notation for 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?

The canonical SMILES for 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide is CS(=O)(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cc(C#N)ccn3)C2)n1.

What is the InChIKey of 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?

The InChIKey is YLIZKZZVLRDGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5S2/c1-34(29,30)18-11-33-21(27-18)16-10-25-20-15(3-5-24-20)19(16)26-13-7-14(8-13)28-35(31,32)17-6-12(9-22)2-4-23-17/h2-6,10-11,13-14,28H,7-8H2,1H3,(H2,24,25,26).

What are the key properties of 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?

4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide has a molecular weight of 513.56 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide is sourced from PubChem (CID 155599706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).