[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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C35H30F2N6O6 — CID 75145886

IUPAC[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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C35H30F2N6O6/c1-34(2,3)32(46)49-26-11-9-24(21-15-38-42(4)16-21)39-29(26)22-8-6-19(14-23(22)36)12-13-35(31(45)40-33(47)41-35)18-43-17-20-7-10-25(48-5)28(37)27(20)30(43)44/h6-11,14-16H,17-18H2,1-5H3,(H2,40,41,45,47)
InChIKeyRYRXXMRCLBFLHQ-UHFFFAOYSA-N
MW668.66 g/mol
LogP3.97
Rot. Bonds6

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-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 75145886) has the molecular formula C35H30F2N6O6 and a molecular weight of 668.66 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-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID75145886
Molecular FormulaC35H30F2N6O6
Molecular Weight668.66 g/mol
Exact Mass668.22
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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C35H30F2N6O6/c1-34(2,3)32(46)49-26-11-9-24(21-15-38-42(4)16-21)39-29(26)22-8-6-19(14-23(22)36)12-13-35(31(45)40-33(47)41-35)18-43-17-20-7-10-25(48-5)28(37)27(20)30(43)44/h6-11,14-16H,17-18H2,1-5H3,(H2,40,41,45,47)
InChIKeyRYRXXMRCLBFLHQ-UHFFFAOYSA-N
XLogP3.97
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 75145886) 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-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)NC1=O)C2.
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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is RYRXXMRCLBFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O6/c1-34(2,3)32(46)49-26-11-9-24(21-15-38-42(4)16-21)39-29(26)22-8-6-19(14-23(22)36)12-13-35(31(45)40-33(47)41-35)18-43-17-20-7-10-25(48-5)28(37)27(20)30(43)44/h6-11,14-16H,17-18H2,1-5H3,(H2,40,41,45,47).
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-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 668.66 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 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-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 75145886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).