[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C36H31F2N5O6 — CID 58041778

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

[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 58041778) has the molecular formula C36H31F2N5O6 and a molecular weight of 667.67 g/mol. Its IUPAC name is [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 58041778
• Molecular Formula: C36H31F2N5O6
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.22
• IUPAC Name: [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C36H31F2N5O6/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46)/t36-/m1/s1
• InChIKey: DQUUBKXIMCZKPI-PSXMRANNSA-N
• XLogP: 4.43
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 58041778) is [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2.

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

The InChIKey is DQUUBKXIMCZKPI-PSXMRANNSA-N. The full InChI is InChI=1S/C36H31F2N5O6/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46)/t36-/m1/s1.

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

[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 667.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58041778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).