(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

C78H60F3N17O16S — CID 158689309

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158689309) has the molecular formula C78H60F3N17O16S and a molecular weight of 1580.50 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158689309
• Molecular Formula: C78H60F3N17O16S
• Molecular Weight: 1580.50 g/mol
• Exact Mass: 1579.41
• IUPAC Name: (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)ccc(F)c3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnccn3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(C)n3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncccn3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C21H14F3N3O4.2C19H15N5O4.C19H16N4O4S/c1-31-12-3-2-11-9-27(18(28)14(11)8-12)10-21(19(29)25-20(30)26-21)7-6-13-15(22)4-5-16(23)17(13)24;1-28-13-4-3-12-10-24(16(25)14(12)9-13)11-19(17(26)22-18(27)23-19)6-5-15-20-7-2-8-21-15;1-28-14-3-2-12-10-24(16(25)15(12)8-14)11-19(17(26)22-18(27)23-19)5-4-13-9-20-6-7-21-13;1-11-20-13(9-28-11)5-6-19(17(25)21-18(26)22-19)10-23-8-12-3-4-14(27-2)7-15(12)16(23)24/h2-5,8H,9-10H2,1H3,(H2,25,26,29,30);2-4,7-9H,10-11H2,1H3,(H2,22,23,26,27);2-3,6-9H,10-11H2,1H3,(H2,22,23,26,27);3-4,7,9H,8,10H2,1-2H3,(H2,21,22,25,26)/t21-;3*19-/m1111/s1
• InChIKey: IGDHRSOAHKGFBV-YOOHHDIMSA-N
• XLogP: 2.89
• TPSA: 415.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (CID 158689309) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)ccc(F)c3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnccn3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(C)n3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncccn3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is IGDHRSOAHKGFBV-YOOHHDIMSA-N. The full InChI is InChI=1S/C21H14F3N3O4.2C19H15N5O4.C19H16N4O4S/c1-31-12-3-2-11-9-27(18(28)14(11)8-12)10-21(19(29)25-20(30)26-21)7-6-13-15(22)4-5-16(23)17(13)24;1-28-13-4-3-12-10-24(16(25)14(12)9-13)11-19(17(26)22-18(27)23-19)6-5-15-20-7-2-8-21-15;1-28-14-3-2-12-10-24(16(25)15(12)8-14)11-19(17(26)22-18(27)23-19)5-4-13-9-20-6-7-21-13;1-11-20-13(9-28-11)5-6-19(17(25)21-18(26)22-19)10-23-8-12-3-4-14(27-2)7-15(12)16(23)24/h2-5,8H,9-10H2,1H3,(H2,25,26,29,30);2-4,7-9H,10-11H2,1H3,(H2,22,23,26,27);2-3,6-9H,10-11H2,1H3,(H2,22,23,26,27);3-4,7,9H,8,10H2,1-2H3,(H2,21,22,25,26)/t21-;3*19-/m1111/s1.

What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1580.50 g/mol, XLogP of 2.89, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrazin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyrimidin-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158689309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).