N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide

C45H45F2N7O8S — CID 167386228

About N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide

N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide (PubChem CID 167386228) has the molecular formula C45H45F2N7O8S and a molecular weight of 881.96 g/mol. Its IUPAC name is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide.

Molecular Properties

• Compound Name: N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
• PubChem CID: 167386228
• Molecular Formula: C45H45F2N7O8S
• Molecular Weight: 881.96 g/mol
• Exact Mass: 881.30
• IUPAC Name: N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F
• InChI: InChI=1S/C45H45F2N7O8S/c1-2-21-63(61,62)53-34-17-16-32(46)39(40(34)47)41(57)31-25-51-42-30(31)22-28(24-50-42)27-14-12-26(13-15-27)23-49-36(55)11-6-4-3-5-7-20-48-33-10-8-9-29-38(33)45(60)54(44(29)59)35-18-19-37(56)52-43(35)58/h8-10,12-17,22,24-25,35,48,53H,2-7,11,18-21,23H2,1H3,(H,49,55)(H,50,51)(H,52,56,58)
• InChIKey: CMAXZIMCABGQQL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 216.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.96
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?

The IUPAC name of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide (CID 167386228) is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide.

What is the SMILES notation for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?

The canonical SMILES for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F.

What is the InChIKey of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?

The InChIKey is CMAXZIMCABGQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2N7O8S/c1-2-21-63(61,62)53-34-17-16-32(46)39(40(34)47)41(57)31-25-51-42-30(31)22-28(24-50-42)27-14-12-26(13-15-27)23-49-36(55)11-6-4-3-5-7-20-48-33-10-8-9-29-38(33)45(60)54(44(29)59)35-18-19-37(56)52-43(35)58/h8-10,12-17,22,24-25,35,48,53H,2-7,11,18-21,23H2,1H3,(H,49,55)(H,50,51)(H,52,56,58).

What are the key properties of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?

N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide has a molecular weight of 881.96 g/mol, XLogP of 6.36, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide is sourced from PubChem (CID 167386228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).