3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)

C68H62N16O15S6 — CID 167598911

About 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)

3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide) (PubChem CID 167598911) has the molecular formula C68H62N16O15S6 and a molecular weight of 1535.74 g/mol. Its IUPAC name is 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide).

Molecular Properties

• Compound Name: 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)
• PubChem CID: 167598911
• Molecular Formula: C68H62N16O15S6
• Molecular Weight: 1535.74 g/mol
• Exact Mass: 1534.29
• IUPAC Name: 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)
• SMILES: Cc1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.Cc1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.Cc1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/2C23H21N5O3S.C22H20N6O3S.3O2S/c1-14-12-31-23(27-14)20-11-26-22-19(5-6-25-22)21(20)28-17-7-16(8-17)13-32(29,30)18-4-2-3-15(9-18)10-24;1-14-11-27-23(31-14)20-12-26-22-19(5-6-25-22)21(20)28-17-7-16(8-17)13-32(29,30)18-4-2-3-15(9-18)10-24;1-13-11-31-22(27-13)18-10-26-21-17(3-5-25-21)20(18)28-16-6-15(7-16)12-32(29,30)19-8-14(9-23)2-4-24-19;3*1-3-2/h2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,25,26,28);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,25,26,28)
• InChIKey: JLNXGVNXGFNWOU-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 489.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.74
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)?

The IUPAC name of 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide) (CID 167598911) is 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide).

What is the SMILES notation for 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)?

The canonical SMILES for 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide) is Cc1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.Cc1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.Cc1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.O=S=O.O=S=O.O=S=O.

What is the InChIKey of 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)?

The InChIKey is JLNXGVNXGFNWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N5O3S.C22H20N6O3S.3O2S/c1-14-12-31-23(27-14)20-11-26-22-19(5-6-25-22)21(20)28-17-7-16(8-17)13-32(29,30)18-4-2-3-15(9-18)10-24;1-14-11-27-23(31-14)20-12-26-22-19(5-6-25-22)21(20)28-17-7-16(8-17)13-32(29,30)18-4-2-3-15(9-18)10-24;1-13-11-31-22(27-13)18-10-26-21-17(3-5-25-21)20(18)28-16-6-15(7-16)12-32(29,30)19-8-14(9-23)2-4-24-19;3*1-3-2/h2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,25,26,28);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,25,26,28);;;.

What are the key properties of 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide)?

3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide) has a molecular weight of 1535.74 g/mol, XLogP of 9.57, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;tris(sulfur dioxide) is sourced from PubChem (CID 167598911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).