[(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C47H50F2N6O10 — CID 58521421

About [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58521421) has the molecular formula C47H50F2N6O10 and a molecular weight of 896.94 g/mol. Its IUPAC name is [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 58521421
• Molecular Formula: C47H50F2N6O10
• Molecular Weight: 896.94 g/mol
• Exact Mass: 896.36
• IUPAC Name: [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 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)C(=O)N(COC(=O)C(C)(C)C)C(=O)N1COC(=O)C(C)(C)C)C2
• InChI: InChI=1S/C47H50F2N6O10/c1-44(2,3)40(58)63-25-54-39(57)47(55(43(54)61)26-64-41(59)45(4,5)6,24-53-23-28-13-16-33(62-11)36(49)35(28)38(53)56)19-18-27-12-14-30(31(48)20-27)37-34(65-42(60)46(7,8)9)17-15-32(51-37)29-21-50-52(10)22-29/h12-17,20-22H,23-26H2,1-11H3/t47-/m1/s1
• InChIKey: KUSQXXATMQGFGP-QZNUWAOFSA-N
• XLogP: 6.49
• TPSA: 179.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58521421) is [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 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)C(=O)N(COC(=O)C(C)(C)C)C(=O)N1COC(=O)C(C)(C)C)C2.

What is the InChIKey of [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KUSQXXATMQGFGP-QZNUWAOFSA-N. The full InChI is InChI=1S/C47H50F2N6O10/c1-44(2,3)40(58)63-25-54-39(57)47(55(43(54)61)26-64-41(59)45(4,5)6,24-53-23-28-13-16-33(62-11)36(49)35(28)38(53)56)19-18-27-12-14-30(31(48)20-27)37-34(65-42(60)46(7,8)9)17-15-32(51-37)29-21-50-52(10)22-29/h12-17,20-22H,23-26H2,1-11H3/t47-/m1/s1.

What are the key properties of [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

[(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 896.94 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-3-(2,2-dimethylpropanoyloxymethyl)-4-[2-[4-[3-(2,2-dimethylpropanoyloxy)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58521421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).