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

C53H64F2N10O11S — CID 164963915

About N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (PubChem CID 164963915) has the molecular formula C53H64F2N10O11S and a molecular weight of 1087.22 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 Name: N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
• PubChem CID: 164963915
• Molecular Formula: C53H64F2N10O11S
• Molecular Weight: 1087.22 g/mol
• Exact Mass: 1086.44
• IUPAC Name: N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCC(N(C)c5ccc6c(n5)c(-c5cncnc5)cn6-c5c(F)ccc(NS(=O)(=O)CCC)c5F)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C53H64F2N10O11S/c1-4-30-77(70,71)61-42-10-9-40(54)50(48(42)55)64-33-39(36-31-56-34-57-32-36)49-43(64)12-13-45(60-49)62(3)37-14-18-63(19-15-37)46(66)16-20-72-22-24-74-26-28-76-29-27-75-25-23-73-21-17-58-41-7-5-6-38-47(41)53(69)65(52(38)68)44-11-8-35(2)59-51(44)67/h5-7,9-10,12-13,31-34,37,44,58,61H,2,4,8,11,14-30H2,1,3H3,(H,59,67)
• InChIKey: CFEFUVACBQMKIR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 237.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.22
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (CID 164963915) is N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide is C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCC(N(C)c5ccc6c(n5)c(-c5cncnc5)cn6-c5c(F)ccc(NS(=O)(=O)CCC)c5F)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 CFEFUVACBQMKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64F2N10O11S/c1-4-30-77(70,71)61-42-10-9-40(54)50(48(42)55)64-33-39(36-31-56-34-57-32-36)49-43(64)12-13-45(60-49)62(3)37-14-18-63(19-15-37)46(66)16-20-72-22-24-74-26-28-76-29-27-75-25-23-73-21-17-58-41-7-5-6-38-47(41)53(69)65(52(38)68)44-11-8-35(2)59-51(44)67/h5-7,9-10,12-13,31-34,37,44,58,61H,2,4,8,11,14-30H2,1,3H3,(H,59,67).

What are the key properties of N-[2,4-difluoro-3-[5-[methyl-[1-[3-[2-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 1087.22 g/mol, XLogP of 5.31, 28 rotatable bonds, 3 hydrogen bond donors, and 17 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-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 164963915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).