2-[[3-[[5-(5-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-5-carboxamide)

C71H64N18O12S3 — CID 167673359

About 2-[[3-[[5-(5-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-5-carboxamide)

2-[[3-[[5-(5-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-5-carboxamide) (PubChem CID 167673359) has the molecular formula C71H64N18O12S3 and a molecular weight of 1457.61 g/mol. Its IUPAC name is 2-[[3-[[5-(5-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-5-carboxamide).

Molecular Properties

• Compound Name: 2-[[3-[[5-(5-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-5-carboxamide)
• PubChem CID: 167673359
• Molecular Formula: C71H64N18O12S3
• Molecular Weight: 1457.61 g/mol
• Exact Mass: 1456.41
• IUPAC Name: 2-[[3-[[5-(5-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-5-carboxamide)
• SMILES: CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1
• InChI: InChI=1S/2C24H22N6O4S.C23H20N6O4S/c2*1-26-23(31)20-12-29-24(34-20)19-11-28-22-18(5-6-27-22)21(19)30-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25;1-13(30)19-11-28-23(33-19)18-10-27-22-17(3-5-26-22)21(18)29-16-6-15(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)(H2,27,28,30);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,29)
• InChIKey: ULLONLDAVIDSBY-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 462.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.61
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(5-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-5-carboxamide)?

The IUPAC name of 2-[[3-[[5-(5-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-5-carboxamide) (CID 167673359) is 2-[[3-[[5-(5-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-5-carboxamide).

What is the SMILES notation for 2-[[3-[[5-(5-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-5-carboxamide)?

The canonical SMILES for 2-[[3-[[5-(5-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-5-carboxamide) is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.

What is the InChIKey of 2-[[3-[[5-(5-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-5-carboxamide)?

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

What are the key properties of 2-[[3-[[5-(5-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-5-carboxamide)?

2-[[3-[[5-(5-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-5-carboxamide) has a molecular weight of 1457.61 g/mol, XLogP of 9.58, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-(5-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-5-carboxamide) is sourced from PubChem (CID 167673359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).