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

C45H44F2N10O9S — CID 162518853

About 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]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-5-yl]oxypiperidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162518853) has the molecular formula C45H44F2N10O9S and a molecular weight of 938.97 g/mol. Its IUPAC name is 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperazin-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162518853
• Molecular Formula: C45H44F2N10O9S
• Molecular Weight: 938.97 g/mol
• Exact Mass: 938.30
• IUPAC Name: 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperazin-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(N5CCN(C(=O)N6CCC(Oc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C45H44F2N10O9S/c1-3-53(2)67(64,65)52-34-8-7-33(46)38(39(34)47)40(59)32-24-50-41-30(32)20-26(23-49-41)25-4-10-36(48-22-25)54-16-18-56(19-17-54)45(63)55-14-12-27(13-15-55)66-28-5-6-29-31(21-28)44(62)57(43(29)61)35-9-11-37(58)51-42(35)60/h4-8,10,20-24,27,35,52H,3,9,11-19H2,1-2H3,(H,49,50)(H,51,58,60)
• InChIKey: JWXKIVGOZNWDTJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 227.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.97
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]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-5-yl]oxypiperidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 162518853) is 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]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-5-yl]oxypiperidine-1-carbonyl]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-5-yl]oxypiperidine-1-carbonyl]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)N6CCC(Oc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4)cc23)c1F.

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

The InChIKey is JWXKIVGOZNWDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N10O9S/c1-3-53(2)67(64,65)52-34-8-7-33(46)38(39(34)47)40(59)32-24-50-41-30(32)20-26(23-49-41)25-4-10-36(48-22-25)54-16-18-56(19-17-54)45(63)55-14-12-27(13-15-55)66-28-5-6-29-31(21-28)44(62)57(43(29)61)35-9-11-37(58)51-42(35)60/h4-8,10,20-24,27,35,52H,3,9,11-19H2,1-2H3,(H,49,50)(H,51,58,60).

What are the key properties of 5-[6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]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-5-yl]oxypiperidine-1-carbonyl]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 938.97 g/mol, XLogP of 3.93, 11 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-5-yl]oxypiperidine-1-carbonyl]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 162518853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).