N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C58H74F2N10O15S — CID 146161315

IUPACN-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C58H74F2N10O15S/c1-3-35-86(76,77)66-46-8-7-44(59)55(53(46)60)69-38-43(40-36-61-39-62-37-40)54-47(69)9-11-49(64-54)67(2)41-13-17-68(18-14-41)51(72)15-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-16-63-45-6-4-5-42-52(45)58(75)70(57(42)74)48-10-12-50(71)65-56(48)73/h4-9,11,36-39,41,48,63,66H,3,10,12-35H2,1-2H3,(H,65,71,73)
InChIKeyUGQUDUNSDGAZIO-UHFFFAOYSA-N
MW1221.35 g/mol
LogP4.38
Rot. Bonds37

About N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 146161315) has the molecular formula C58H74F2N10O15S and a molecular weight of 1221.35 g/mol. Its IUPAC name is N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID146161315
Molecular FormulaC58H74F2N10O15S
Molecular Weight1221.35 g/mol
Exact Mass1220.50
IUPAC NameN-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C58H74F2N10O15S/c1-3-35-86(76,77)66-46-8-7-44(59)55(53(46)60)69-38-43(40-36-61-39-62-37-40)54-47(69)9-11-49(64-54)67(2)41-13-17-68(18-14-41)51(72)15-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-16-63-45-6-4-5-42-52(45)58(75)70(57(42)74)48-10-12-50(71)65-56(48)73/h4-9,11,36-39,41,48,63,66H,3,10,12-35H2,1-2H3,(H,65,71,73)
InChIKeyUGQUDUNSDGAZIO-UHFFFAOYSA-N
XLogP4.38
TPSA282.74 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.35
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 146161315) is N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F.
What is the InChIKey of N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is UGQUDUNSDGAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F2N10O15S/c1-3-35-86(76,77)66-46-8-7-44(59)55(53(46)60)69-38-43(40-36-61-39-62-37-40)54-47(69)9-11-49(64-54)67(2)41-13-17-68(18-14-41)51(72)15-19-78-21-23-80-25-27-82-29-31-84-33-34-85-32-30-83-28-26-81-24-22-79-20-16-63-45-6-4-5-42-52(45)58(75)70(57(42)74)48-10-12-50(71)65-56(48)73/h4-9,11,36-39,41,48,63,66H,3,10,12-35H2,1-2H3,(H,65,71,73).
What are the key properties of N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1221.35 g/mol, XLogP of 4.38, 37 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146161315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).