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

C45H48F3N9O7S — CID 166899557

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

5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166899557) has the molecular formula C45H48F3N9O7S and a molecular weight of 916.00 g/mol. Its IUPAC name is 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166899557
• Molecular Formula: C45H48F3N9O7S
• Molecular Weight: 916.00 g/mol
• Exact Mass: 915.33
• IUPAC Name: 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-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(N5CCN(C(=O)CC6(O)CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4)cc23)c1F
• InChI: InChI=1S/C45H48F3N9O7S/c1-3-54(2)65(63,64)53-35-10-9-33(46)40(41(35)48)42(60)32-26-50-43-31(32)22-28(25-49-43)27-4-7-30(8-5-27)55-18-20-57(21-19-55)39(59)24-45(62)14-16-56(17-15-45)37-12-6-29(23-34(37)47)51-36-11-13-38(58)52-44(36)61/h4-10,12,22-23,25-26,36,51,53,62H,3,11,13-21,24H2,1-2H3,(H,49,50)(H,52,58,61)/t36-/m0/s1
• InChIKey: DAWVUIODZANQLD-BHVANESWSA-N
• XLogP: 4.77
• TPSA: 200.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166899557) is 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-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(N5CCN(C(=O)CC6(O)CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4)cc23)c1F.

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

The InChIKey is DAWVUIODZANQLD-BHVANESWSA-N. The full InChI is InChI=1S/C45H48F3N9O7S/c1-3-54(2)65(63,64)53-35-10-9-33(46)40(41(35)48)42(60)32-26-50-43-31(32)22-28(25-49-43)27-4-7-30(8-5-27)55-18-20-57(21-19-55)39(59)24-45(62)14-16-56(17-15-45)37-12-6-29(23-34(37)47)51-36-11-13-38(58)52-44(36)61/h4-10,12,22-23,25-26,36,51,53,62H,3,11,13-21,24H2,1-2H3,(H,49,50)(H,52,58,61)/t36-/m0/s1.

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

5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 916.00 g/mol, XLogP of 4.77, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).