5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C45H51F2N11O6S — CID 168735334

About 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 168735334) has the molecular formula C45H51F2N11O6S and a molecular weight of 912.04 g/mol. Its IUPAC name is 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 168735334
• Molecular Formula: C45H51F2N11O6S
• Molecular Weight: 912.04 g/mol
• Exact Mass: 911.37
• IUPAC Name: 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-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(-c4ccc(N5CCC(N(C)CC(=O)N6CCC(c7cc(NC8CCC(=O)NC8=O)ccn7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C45H51F2N11O6S/c1-4-56(3)65(63,64)54-35-7-6-34(46)41(42(35)47)43(61)33-25-51-44-32(33)21-29(24-50-44)28-5-9-38(49-23-28)57-19-14-31(15-20-57)55(2)26-40(60)58-17-12-27(13-18-58)37-22-30(11-16-48-37)52-36-8-10-39(59)53-45(36)62/h5-7,9,11,16,21-25,27,31,36,54H,4,8,10,12-15,17-20,26H2,1-3H3,(H,48,52)(H,50,51)(H,53,59,62)
• InChIKey: WHOMEZVEKKQWKR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 205.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 168735334) is 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-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(-c4ccc(N5CCC(N(C)CC(=O)N6CCC(c7cc(NC8CCC(=O)NC8=O)ccn7)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WHOMEZVEKKQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N11O6S/c1-4-56(3)65(63,64)54-35-7-6-34(46)41(42(35)47)43(61)33-25-51-44-32(33)21-29(24-50-44)28-5-9-38(49-23-28)57-19-14-31(15-20-57)55(2)26-40(60)58-17-12-27(13-18-58)37-22-30(11-16-48-37)52-36-8-10-39(59)53-45(36)62/h5-7,9,11,16,21-25,27,31,36,54H,4,8,10,12-15,17-20,26H2,1-3H3,(H,48,52)(H,50,51)(H,53,59,62).

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

5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 912.04 g/mol, XLogP of 4.66, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 168735334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).