5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C42H46F2N12O6S — CID 166900296

About 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166900296) has the molecular formula C42H46F2N12O6S and a molecular weight of 884.97 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166900296
• Molecular Formula: C42H46F2N12O6S
• Molecular Weight: 884.97 g/mol
• Exact Mass: 884.34
• IUPAC Name: 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C42H46F2N12O6S/c1-3-52(2)63(61,62)51-33-9-8-32(43)37(38(33)44)39(59)31-24-46-40-30(31)20-26(21-45-40)27-22-47-42(48-23-27)56-18-16-55(17-19-56)36(58)25-53-12-14-54(15-13-53)29-6-4-28(5-7-29)49-34-10-11-35(57)50-41(34)60/h4-9,20-24,34,49,51H,3,10-19,25H2,1-2H3,(H,45,46)(H,50,57,60)
• InChIKey: AITQBPNGNSJLAL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 209.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.97
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166900296) is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is AITQBPNGNSJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N12O6S/c1-3-52(2)63(61,62)51-33-9-8-32(43)37(38(33)44)39(59)31-24-46-40-30(31)20-26(21-45-40)27-22-47-42(48-23-27)56-18-16-55(17-19-56)36(58)25-53-12-14-54(15-13-53)29-6-4-28(5-7-29)49-34-10-11-35(57)50-41(34)60/h4-9,20-24,34,49,51H,3,10-19,25H2,1-2H3,(H,45,46)(H,50,57,60).

What are the key properties of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 884.97 g/mol, XLogP of 2.83, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166900296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).