5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C20H14F2N4O4 — CID 76573653

IUPAC5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(C#Cc2cccnc2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1
InChIInChI=1S/C20H14F2N4O4/c21-18(22)30-14-4-3-13-10-26(16(27)15(13)8-14)11-20(17(28)24-19(29)25-20)6-5-12-2-1-7-23-9-12/h1-4,7-9,18H,10-11H2,(H2,24,25,28,29)
InChIKeyPEZOQBRZIHQTKN-UHFFFAOYSA-N
MW412.35 g/mol
LogP1.27
Rot. Bonds4

About 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 76573653) has the molecular formula C20H14F2N4O4 and a molecular weight of 412.35 g/mol. Its IUPAC name is 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
PubChem CID76573653
Molecular FormulaC20H14F2N4O4
Molecular Weight412.35 g/mol
Exact Mass412.10
IUPAC Name5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(C#Cc2cccnc2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1
InChIInChI=1S/C20H14F2N4O4/c21-18(22)30-14-4-3-13-10-26(16(27)15(13)8-14)11-20(17(28)24-19(29)25-20)6-5-12-2-1-7-23-9-12/h1-4,7-9,18H,10-11H2,(H2,24,25,28,29)
InChIKeyPEZOQBRZIHQTKN-UHFFFAOYSA-N
XLogP1.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 76573653) is 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is O=C1NC(=O)C(C#Cc2cccnc2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1.
What is the InChIKey of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The InChIKey is PEZOQBRZIHQTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4/c21-18(22)30-14-4-3-13-10-26(16(27)15(13)8-14)11-20(17(28)24-19(29)25-20)6-5-12-2-1-7-23-9-12/h1-4,7-9,18H,10-11H2,(H2,24,25,28,29).
What are the key properties of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 412.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 76573653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).