[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C29H27FN6O7 — CID 58521444

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C29H27FN6O7/c1-28(2,3)26(39)42-14-36-25(38)29(34-27(36)40,13-35-12-15-5-7-20(41-4)23(30)22(15)24(35)37)21-9-18-19(43-21)8-6-17(33-18)16-10-31-32-11-16/h5-11H,12-14H2,1-4H3,(H,31,32)(H,34,40)/t29-/m0/s1
InChIKeyUPMXEMXPKCCWBN-LJAQVGFWSA-N
MW590.57 g/mol
LogP3.32
Rot. Bonds7

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58521444) has the molecular formula C29H27FN6O7 and a molecular weight of 590.57 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58521444
Molecular FormulaC29H27FN6O7
Molecular Weight590.57 g/mol
Exact Mass590.19
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C29H27FN6O7/c1-28(2,3)26(39)42-14-36-25(38)29(34-27(36)40,13-35-12-15-5-7-20(41-4)23(30)22(15)24(35)37)21-9-18-19(43-21)8-6-17(33-18)16-10-31-32-11-16/h5-11H,12-14H2,1-4H3,(H,31,32)(H,34,40)/t29-/m0/s1
InChIKeyUPMXEMXPKCCWBN-LJAQVGFWSA-N
XLogP3.32
TPSA159.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58521444) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UPMXEMXPKCCWBN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN6O7/c1-28(2,3)26(39)42-14-36-25(38)29(34-27(36)40,13-35-12-15-5-7-20(41-4)23(30)22(15)24(35)37)21-9-18-19(43-21)8-6-17(33-18)16-10-31-32-11-16/h5-11H,12-14H2,1-4H3,(H,31,32)(H,34,40)/t29-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 590.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58521444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).