(5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione

C100H79ClF2N20O20S2 — CID 159447313

About (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 159447313) has the molecular formula C100H79ClF2N20O20S2 and a molecular weight of 2018.43 g/mol. Its IUPAC name is (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 159447313
• Molecular Formula: C100H79ClF2N20O20S2
• Molecular Weight: 2018.43 g/mol
• Exact Mass: 2016.49
• IUPAC Name: (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(C)nn(C)c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(Cl)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cscn3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nccs3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H15FN4O4.C21H15ClFN3O4.C21H21N5O4.2C18H14N4O4S/c1-31-17-3-2-15-11-27(19(28)18(15)9-17)12-22(20(29)25-21(30)26-22)5-4-13-6-14(10-24)8-16(23)7-13;1-30-16-3-2-13-10-26(18(27)17(13)9-16)11-21(19(28)24-20(29)25-21)5-4-12-6-14(22)8-15(23)7-12;1-12-16(13(2)25(3)24-12)7-8-21(19(28)22-20(29)23-21)11-26-10-14-5-6-15(30-4)9-17(14)18(26)27;1-26-13-3-2-11-7-22(15(23)14(11)6-13)9-18(16(24)20-17(25)21-18)5-4-12-8-27-10-19-12;1-26-12-3-2-11-9-22(15(23)13(11)8-12)10-18(16(24)20-17(25)21-18)5-4-14-19-6-7-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);2-3,6-9H,10-11H2,1H3,(H2,24,25,28,29);5-6,9H,10-11H2,1-4H3,(H2,22,23,28,29);2-3,6,8,10H,7,9H2,1H3,(H2,20,21,24,25);2-3,6-8H,9-10H2,1H3,(H2,20,21,24,25)/t22-;2*21-;2*18-/m11111/s1
• InChIKey: LSXNNDSKGXWFOT-ROSMQHHUSA-N
• XLogP: 5.47
• TPSA: 506.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.43
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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 (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione (CID 159447313) is (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(C)nn(C)c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(Cl)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cscn3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nccs3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is LSXNNDSKGXWFOT-ROSMQHHUSA-N. The full InChI is InChI=1S/C22H15FN4O4.C21H15ClFN3O4.C21H21N5O4.2C18H14N4O4S/c1-31-17-3-2-15-11-27(19(28)18(15)9-17)12-22(20(29)25-21(30)26-22)5-4-13-6-14(10-24)8-16(23)7-13;1-30-16-3-2-13-10-26(18(27)17(13)9-16)11-21(19(28)24-20(29)25-21)5-4-12-6-14(22)8-15(23)7-12;1-12-16(13(2)25(3)24-12)7-8-21(19(28)22-20(29)23-21)11-26-10-14-5-6-15(30-4)9-17(14)18(26)27;1-26-13-3-2-11-7-22(15(23)14(11)6-13)9-18(16(24)20-17(25)21-18)5-4-12-8-27-10-19-12;1-26-12-3-2-11-9-22(15(23)13(11)8-12)10-18(16(24)20-17(25)21-18)5-4-14-19-6-7-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);2-3,6-9H,10-11H2,1H3,(H2,24,25,28,29);5-6,9H,10-11H2,1-4H3,(H2,22,23,28,29);2-3,6,8,10H,7,9H2,1H3,(H2,20,21,24,25);2-3,6-8H,9-10H2,1H3,(H2,20,21,24,25)/t22-;2*21-;2*18-/m11111/s1.

What are the key properties of (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 2018.43 g/mol, XLogP of 5.47, 15 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(3-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-fluoro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).