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

C43H41F2N9O9S — CID 166635337

IUPAC5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H41F2N9O9S/c1-3-51(2)64(61,62)50-30-11-10-29(44)37(38(30)45)39(57)28-23-48-40-27(28)20-25(22-47-40)24-9-13-33(46-21-24)52-15-17-53(18-16-52)35(56)8-5-19-63-32-7-4-6-26-36(32)43(60)54(42(26)59)31-12-14-34(55)49-41(31)58/h4,6-7,9-11,13,20-23,31,50H,3,5,8,12,14-19H2,1-2H3,(H,47,48)(H,49,55,58)
InChIKeyXRDPXBHCGROINO-UHFFFAOYSA-N
MW897.92 g/mol
LogP3.65
Rot. Bonds14

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

5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166635337) has the molecular formula C43H41F2N9O9S and a molecular weight of 897.92 g/mol. Its IUPAC name is 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID166635337
Molecular FormulaC43H41F2N9O9S
Molecular Weight897.92 g/mol
Exact Mass897.27
IUPAC Name5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)cc23)c1F
InChIInChI=1S/C43H41F2N9O9S/c1-3-51(2)64(61,62)50-30-11-10-29(44)37(38(30)45)39(57)28-23-48-40-27(28)20-25(22-47-40)24-9-13-33(46-21-24)52-15-17-53(18-16-52)35(56)8-5-19-63-32-7-4-6-26-36(32)43(60)54(42(26)59)31-12-14-34(55)49-41(31)58/h4,6-7,9-11,13,20-23,31,50H,3,5,8,12,14-19H2,1-2H3,(H,47,48)(H,49,55,58)
InChIKeyXRDPXBHCGROINO-UHFFFAOYSA-N
XLogP3.65
TPSA224.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.92
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166635337) is 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-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(N5CCN(C(=O)CCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)cc23)c1F.
What is the InChIKey of 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XRDPXBHCGROINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F2N9O9S/c1-3-51(2)64(61,62)50-30-11-10-29(44)37(38(30)45)39(57)28-23-48-40-27(28)20-25(22-47-40)24-9-13-33(46-21-24)52-15-17-53(18-16-52)35(56)8-5-19-63-32-7-4-6-26-36(32)43(60)54(42(26)59)31-12-14-34(55)49-41(31)58/h4,6-7,9-11,13,20-23,31,50H,3,5,8,12,14-19H2,1-2H3,(H,47,48)(H,49,55,58).
What are the key properties of 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 897.92 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166635337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).