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

C45H43F2N9O8S — CID 162518812

IUPAC5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-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)cc4)cc23)c1F
InChIInChI=1S/C45H43F2N9O8S/c1-3-53(2)65(63,64)52-34-12-11-32(46)38(39(34)47)40(58)31-23-49-41-30(31)21-26(22-48-41)24-7-9-28(10-8-24)54-15-17-55(18-16-54)43(60)25-19-27(20-25)50-33-6-4-5-29-37(33)45(62)56(44(29)61)35-13-14-36(57)51-42(35)59/h4-12,21-23,25,27,35,50,52H,3,13-20H2,1-2H3,(H,48,49)(H,51,57,59)
InChIKeyDFAPPDJMTAQYIX-UHFFFAOYSA-N
MW907.96 g/mol
LogP4.29
Rot. Bonds12

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

5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162518812) has the molecular formula C45H43F2N9O8S and a molecular weight of 907.96 g/mol. Its IUPAC name is 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162518812
Molecular FormulaC45H43F2N9O8S
Molecular Weight907.96 g/mol
Exact Mass907.29
IUPAC Name5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-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)cc4)cc23)c1F
InChIInChI=1S/C45H43F2N9O8S/c1-3-53(2)65(63,64)52-34-12-11-32(46)38(39(34)47)40(58)31-23-49-41-30(31)21-26(22-48-41)24-7-9-28(10-8-24)54-15-17-55(18-16-54)43(60)25-19-27(20-25)50-33-6-4-5-29-37(33)45(62)56(44(29)61)35-13-14-36(57)51-42(35)59/h4-12,21-23,25,27,35,50,52H,3,13-20H2,1-2H3,(H,48,49)(H,51,57,59)
InChIKeyDFAPPDJMTAQYIX-UHFFFAOYSA-N
XLogP4.29
TPSA214.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.96
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-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-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 162518812) is 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]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)C6CC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)cc23)c1F.
What is the InChIKey of 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DFAPPDJMTAQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N9O8S/c1-3-53(2)65(63,64)52-34-12-11-32(46)38(39(34)47)40(58)31-23-49-41-30(31)21-26(22-48-41)24-7-9-28(10-8-24)54-15-17-55(18-16-54)43(60)25-19-27(20-25)50-33-6-4-5-29-37(33)45(62)56(44(29)61)35-13-14-36(57)51-42(35)59/h4-12,21-23,25,27,35,50,52H,3,13-20H2,1-2H3,(H,48,49)(H,51,57,59).
What are the key properties of 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 907.96 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162518812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).