5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C81H64F3N15O16 — CID 159738068

About 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 159738068) has the molecular formula C81H64F3N15O16 and a molecular weight of 1560.49 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 159738068
• Molecular Formula: C81H64F3N15O16
• Molecular Weight: 1560.49 g/mol
• Exact Mass: 1559.46
• IUPAC Name: 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(F)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(F)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cnn(C)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C21H15F2N3O4.C21H16FN3O4.C20H16N4O4.C19H17N5O4/c1-30-15-5-3-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-2-4-14(22)8-17(12)23;1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13;1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13;1-23-9-12(8-20-23)5-6-19(17(26)21-18(27)22-19)11-24-10-13-3-4-14(28-2)7-15(13)16(24)25/h2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29);2-7,10H,11-12H2,1H3,(H2,23,24,27,28);2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27);3-4,7-9H,10-11H2,1-2H3,(H2,21,22,26,27)
• InChIKey: NCBXRAHRXYLFLV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 381.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 159738068) is 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(F)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(F)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cnn(C)c3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is NCBXRAHRXYLFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4.C21H16FN3O4.C20H16N4O4.C19H17N5O4/c1-30-15-5-3-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-2-4-14(22)8-17(12)23;1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13;1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13;1-23-9-12(8-20-23)5-6-19(17(26)21-18(27)22-19)11-24-10-13-3-4-14(28-2)7-15(13)16(24)25/h2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29);2-7,10H,11-12H2,1H3,(H2,23,24,27,28);2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27);3-4,7-9H,10-11H2,1-2H3,(H2,21,22,26,27).

What are the key properties of 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1560.49 g/mol, XLogP of 3.67, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,4-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione;5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 159738068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).