[2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C35H32F2N6O6 — CID 91413936

About [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate

[2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 91413936) has the molecular formula C35H32F2N6O6 and a molecular weight of 670.67 g/mol. Its IUPAC name is [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 91413936
• Molecular Formula: C35H32F2N6O6
• Molecular Weight: 670.67 g/mol
• Exact Mass: 670.24
• IUPAC Name: [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: [H]/N=C/C(/C=N/C)c1ccc(OC(=O)C(C)(C)C)c(-c2ccc(C#CC3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)n1
• InChI: InChI=1S/C35H32F2N6O6/c1-34(2,3)32(46)49-26-11-9-24(21(15-38)16-39-4)40-29(26)22-8-6-19(14-23(22)36)12-13-35(31(45)41-33(47)42-35)18-43-17-20-7-10-25(48-5)28(37)27(20)30(43)44/h6-11,14-16,21,38H,17-18H2,1-5H3,(H2,41,42,45,47)/b38-15+,39-16+
• InChIKey: BDLXYFVUSGOQEX-OBWVVFFPSA-N
• XLogP: 4.01
• TPSA: 163.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 91413936) is [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate is [H]/N=C/C(/C=N/C)c1ccc(OC(=O)C(C)(C)C)c(-c2ccc(C#CC3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)n1.

What is the InChIKey of [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The InChIKey is BDLXYFVUSGOQEX-OBWVVFFPSA-N. The full InChI is InChI=1S/C35H32F2N6O6/c1-34(2,3)32(46)49-26-11-9-24(21(15-38)16-39-4)40-29(26)22-8-6-19(14-23(22)36)12-13-35(31(45)41-33(47)42-35)18-43-17-20-7-10-25(48-5)28(37)27(20)30(43)44/h6-11,14-16,21,38H,17-18H2,1-5H3,(H2,41,42,45,47)/b38-15+,39-16+.

What are the key properties of [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

[2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 670.67 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91413936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).