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

C44H42F2N10O8S — CID 162518856

IUPAC5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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)C6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H42F2N10O8S/c1-3-53(2)65(63,64)52-32-9-8-30(45)37(38(32)46)39(58)29-22-49-40-28(29)19-25(21-48-40)23-7-11-34(47-20-23)54-13-15-55(16-14-54)42(60)24-17-26(18-24)50-31-6-4-5-27-36(31)44(62)56(43(27)61)33-10-12-35(57)51-41(33)59/h4-9,11,19-22,24,26,33,50,52H,3,10,12-18H2,1-2H3,(H,48,49)(H,51,57,59)
InChIKeyODASMJWPZUAEOH-UHFFFAOYSA-N
MW908.94 g/mol
LogP3.68
Rot. Bonds12

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

5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162518856) has the molecular formula C44H42F2N10O8S and a molecular weight of 908.94 g/mol. Its IUPAC name is 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162518856
Molecular FormulaC44H42F2N10O8S
Molecular Weight908.94 g/mol
Exact Mass908.29
IUPAC Name5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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)C6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H42F2N10O8S/c1-3-53(2)65(63,64)52-32-9-8-30(45)37(38(32)46)39(58)29-22-49-40-28(29)19-25(21-48-40)23-7-11-34(47-20-23)54-13-15-55(16-14-54)42(60)24-17-26(18-24)50-31-6-4-5-27-36(31)44(62)56(43(27)61)33-10-12-35(57)51-41(33)59/h4-9,11,19-22,24,26,33,50,52H,3,10,12-18H2,1-2H3,(H,48,49)(H,51,57,59)
InChIKeyODASMJWPZUAEOH-UHFFFAOYSA-N
XLogP3.68
TPSA227.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.94
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 162518856) is 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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)C6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)cc23)c1F.
What is the InChIKey of 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ODASMJWPZUAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N10O8S/c1-3-53(2)65(63,64)52-32-9-8-30(45)37(38(32)46)39(58)29-22-49-40-28(29)19-25(21-48-40)23-7-11-34(47-20-23)54-13-15-55(16-14-54)42(60)24-17-26(18-24)50-31-6-4-5-27-36(31)44(62)56(43(27)61)33-10-12-35(57)51-41(33)59/h4-9,11,19-22,24,26,33,50,52H,3,10,12-18H2,1-2H3,(H,48,49)(H,51,57,59).
What are the key properties of 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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 908.94 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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 162518856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).