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

C66H57N17O10S3 — CID 167613814

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

3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile) (PubChem CID 167613814) has the molecular formula C66H57N17O10S3 and a molecular weight of 1344.49 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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile).

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)
• PubChem CID: 167613814
• Molecular Formula: C66H57N17O10S3
• Molecular Weight: 1344.49 g/mol
• Exact Mass: 1343.36
• IUPAC Name: 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)
• SMILES: CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C24H21N5O4S.2C21H18N6O3S/c1-14(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;2*22-10-13-1-3-23-18(9-13)31(28,29)12-14-7-15(8-14)27-19-16-2-4-24-20(16)26-11-17(19)21-25-5-6-30-21/h2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28);2*1-6,9,11,14-15H,7-8,12H2,(H2,24,26,27)
• InChIKey: LLFSWGIBFOHVJO-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 416.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.49
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)?

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile) (CID 167613814) is 3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile).

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)?

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile) is CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)?

The InChIKey is LLFSWGIBFOHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S.2C21H18N6O3S/c1-14(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;2*22-10-13-1-3-23-18(9-13)31(28,29)12-14-7-15(8-14)27-19-16-2-4-24-20(16)26-11-17(19)21-25-5-6-30-21/h2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28);2*1-6,9,11,14-15H,7-8,12H2,(H2,24,26,27).

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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile)?

3-[[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile) has a molecular weight of 1344.49 g/mol, XLogP of 10.25, 19 rotatable bonds, 6 hydrogen bond donors, and 24 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;bis(2-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile) is sourced from PubChem (CID 167613814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).