[(4R)-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

C41H40F2N6O8 — CID 46190059

IUPAC[(4R)-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
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C41H40F2N6O8/c1-39(2,3)36(52)56-22-49-35(51)41(46-38(49)54,21-48-20-24-10-13-29(55-8)32(43)31(24)34(48)50)16-15-23-9-11-26(27(42)17-23)33-30(57-37(53)40(4,5)6)14-12-28(45-33)25-18-44-47(7)19-25/h9-14,17-19H,20-22H2,1-8H3,(H,46,54)/t41-/m1/s1
InChIKeyVAXKBBGRVKGBQZ-VQJSHJPSSA-N
MW782.80 g/mol
LogP5.23
Rot. Bonds8

About [(4R)-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)-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 46190059) has the molecular formula C41H40F2N6O8 and a molecular weight of 782.80 g/mol. Its IUPAC name is [(4R)-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)-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 CID46190059
Molecular FormulaC41H40F2N6O8
Molecular Weight782.80 g/mol
Exact Mass782.29
IUPAC Name[(4R)-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
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C41H40F2N6O8/c1-39(2,3)36(52)56-22-49-35(51)41(46-38(49)54,21-48-20-24-10-13-29(55-8)32(43)31(24)34(48)50)16-15-23-9-11-26(27(42)17-23)33-30(57-37(53)40(4,5)6)14-12-28(45-33)25-18-44-47(7)19-25/h9-14,17-19H,20-22H2,1-8H3,(H,46,54)/t41-/m1/s1
InChIKeyVAXKBBGRVKGBQZ-VQJSHJPSSA-N
XLogP5.23
TPSA162.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-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)-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 46190059) is [(4R)-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)-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)-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)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4R)-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 VAXKBBGRVKGBQZ-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H40F2N6O8/c1-39(2,3)36(52)56-22-49-35(51)41(46-38(49)54,21-48-20-24-10-13-29(55-8)32(43)31(24)34(48)50)16-15-23-9-11-26(27(42)17-23)33-30(57-37(53)40(4,5)6)14-12-28(45-33)25-18-44-47(7)19-25/h9-14,17-19H,20-22H2,1-8H3,(H,46,54)/t41-/m1/s1.
What are the key properties of [(4R)-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)-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 782.80 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-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 46190059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).