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

C49H56F2N10O10S — CID 155514802

IUPACN-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C49H56F2N10O10S/c1-4-26-72(67,68)56-37-9-8-35(50)46(44(37)51)60-29-34(31-27-52-30-53-28-31)45-38(60)10-12-40(55-45)57(2)32-14-18-59(19-15-32)42(63)16-20-69-22-24-71-25-23-70-21-17-54-36-7-5-6-33-43(36)49(66)61(47(33)64)39-11-13-41(62)58(3)48(39)65/h5-10,12,27-30,32,39,54,56H,4,11,13-26H2,1-3H3
InChIKeyRUFPWBMBIBJRDG-UHFFFAOYSA-N
MW1015.11 g/mol
LogP4.64
Rot. Bonds22

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

N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (PubChem CID 155514802) has the molecular formula C49H56F2N10O10S and a molecular weight of 1015.11 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
PubChem CID155514802
Molecular FormulaC49H56F2N10O10S
Molecular Weight1015.11 g/mol
Exact Mass1014.39
IUPAC NameN-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C49H56F2N10O10S/c1-4-26-72(67,68)56-37-9-8-35(50)46(44(37)51)60-29-34(31-27-52-30-53-28-31)45-38(60)10-12-40(55-45)57(2)32-14-18-59(19-15-32)42(63)16-20-69-22-24-71-25-23-70-21-17-54-36-7-5-6-33-43(36)49(66)61(47(33)64)39-11-13-41(62)58(3)48(39)65/h5-10,12,27-30,32,39,54,56H,4,11,13-26H2,1-3H3
InChIKeyRUFPWBMBIBJRDG-UHFFFAOYSA-N
XLogP4.64
TPSA227.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.11
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

CID 166636245
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CID 138490117
CID 138490117
CID 138490129
CID 138490129
CID 146161288
CID 146161288
CID 154980777
CID 154980777
CID 145949270
CID 145949270
CID 145950273
CID 145950273
CID 145952943
CID 145952943
CID 145956818
CID 145956818

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (CID 155514802) is N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)ccc32)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?
The InChIKey is RUFPWBMBIBJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2N10O10S/c1-4-26-72(67,68)56-37-9-8-35(50)46(44(37)51)60-29-34(31-27-52-30-53-28-31)45-38(60)10-12-40(55-45)57(2)32-14-18-59(19-15-32)42(63)16-20-69-22-24-71-25-23-70-21-17-54-36-7-5-6-33-43(36)49(66)61(47(33)64)39-11-13-41(62)58(3)48(39)65/h5-10,12,27-30,32,39,54,56H,4,11,13-26H2,1-3H3.
What are the key properties of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide has a molecular weight of 1015.11 g/mol, XLogP of 4.64, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155514802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).