3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)

C95H85N23O16S4 — CID 167673816

About 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)

3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide) (PubChem CID 167673816) has the molecular formula C95H85N23O16S4 and a molecular weight of 1933.14 g/mol. Its IUPAC name is 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide).

Molecular Properties

• Compound Name: 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)
• PubChem CID: 167673816
• Molecular Formula: C95H85N23O16S4
• Molecular Weight: 1933.14 g/mol
• Exact Mass: 1931.54
• IUPAC Name: 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)
• SMILES: CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
• InChI: InChI=1S/2C24H22N6O4S.C24H21N5O4S.C23H20N6O4S/c2*1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25;1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25;1-13(30)19-11-33-23(29-19)18-10-27-22-17(3-5-26-22)21(18)28-16-6-15(7-16)12-34(31,32)20-8-14(9-24)2-4-25-20/h2*2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29);2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,28)
• InChIKey: UNHFRJGQIWMBBZ-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 603.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1933.14
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)?

The IUPAC name of 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide) (CID 167673816) is 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide).

What is the SMILES notation for 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)?

The canonical SMILES for 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide) is CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.

What is the InChIKey of 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)?

The InChIKey is UNHFRJGQIWMBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N6O4S.C24H21N5O4S.C23H20N6O4S/c2*1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25;1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25;1-13(30)19-11-33-23(29-19)18-10-27-22-17(3-5-26-22)21(18)28-16-6-15(7-16)12-34(31,32)20-8-14(9-24)2-4-25-20/h2*2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29);2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,28).

What are the key properties of 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide)?

3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide) has a molecular weight of 1933.14 g/mol, XLogP of 13.54, 28 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide) is sourced from PubChem (CID 167673816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).