N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide

C46H45F2N9O8S — CID 162518842

About N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide

N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 162518842) has the molecular formula C46H45F2N9O8S and a molecular weight of 921.98 g/mol. Its IUPAC name is N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 162518842
• Molecular Formula: C46H45F2N9O8S
• Molecular Weight: 921.98 g/mol
• Exact Mass: 921.31
• IUPAC Name: N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCCC9)c8F)c7c6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H45F2N9O8S/c47-33-12-13-35(53-66(64,65)56-17-1-2-18-56)41(48)40(33)42(60)32-25-51-43-31(32)23-29(24-50-43)28-10-8-27(9-11-28)26-54-19-21-55(22-20-54)38(59)7-4-16-49-34-6-3-5-30-39(34)46(63)57(45(30)62)36-14-15-37(58)52-44(36)61/h3,5-6,8-13,23-25,36,49,53H,1-2,4,7,14-22,26H2,(H,50,51)(H,52,58,61)
• InChIKey: LXFPQMNTJWZYIB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 214.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (CID 162518842) is N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is O=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCCC9)c8F)c7c6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The InChIKey is LXFPQMNTJWZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F2N9O8S/c47-33-12-13-35(53-66(64,65)56-17-1-2-18-56)41(48)40(33)42(60)32-25-51-43-31(32)23-29(24-50-43)28-10-8-27(9-11-28)26-54-19-21-55(22-20-54)38(59)7-4-16-49-34-6-3-5-30-39(34)46(63)57(45(30)62)36-14-15-37(58)52-44(36)61/h3,5-6,8-13,23-25,36,49,53H,1-2,4,7,14-22,26H2,(H,50,51)(H,52,58,61).

What are the key properties of N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 921.98 g/mol, XLogP of 4.43, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 162518842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).