5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine

C44H50F2N10O6S — CID 166900299

About 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166900299) has the molecular formula C44H50F2N10O6S and a molecular weight of 885.01 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166900299
• Molecular Formula: C44H50F2N10O6S
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.36
• IUPAC Name: 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cnc(N5CCC(CC(=O)N6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C44H50F2N10O6S/c1-3-54(2)63(61,62)53-35-9-8-34(45)39(40(35)46)41(59)33-25-48-42-32(33)21-29(22-47-42)30-23-49-44(50-24-30)56-16-12-26(13-17-56)20-38(58)55-18-14-28(15-19-55)27-4-6-31(7-5-27)51-36-10-11-37(57)52-43(36)60/h4-9,21-26,28,36,41,51,53,59H,3,10-20H2,1-2H3,(H,47,48)(H,52,57,60)
• InChIKey: QLUNUCLXGIINEO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 205.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 166900299) is 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-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]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cnc(N5CCC(CC(=O)N6CCC(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]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is QLUNUCLXGIINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N10O6S/c1-3-54(2)63(61,62)53-35-9-8-34(45)39(40(35)46)41(59)33-25-48-42-32(33)21-29(22-47-42)30-23-49-44(50-24-30)56-16-12-26(13-17-56)20-38(58)55-18-14-28(15-19-55)27-4-6-31(7-5-27)51-36-10-11-37(57)52-43(36)60/h4-9,21-26,28,36,41,51,53,59H,3,10-20H2,1-2H3,(H,47,48)(H,52,57,60).

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

5-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 885.01 g/mol, XLogP of 5.22, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]-3-[[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166900299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).