(5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C88H67F6N19O18 — CID 157312672

About (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 157312672) has the molecular formula C88H67F6N19O18 and a molecular weight of 1792.61 g/mol. Its IUPAC name is (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 157312672
• Molecular Formula: C88H67F6N19O18
• Molecular Weight: 1792.61 g/mol
• Exact Mass: 1791.48
• IUPAC Name: (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c(F)cc3OC)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3C#N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N)c(OC(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4nnn(C)n4)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H17F3N4O5.C22H17F2N3O5.C22H15FN4O4.C22H18N8O4/c1-33-14-4-3-13-10-29(18(30)15(13)9-14)11-21(19(31)27-20(32)28-21)7-6-12-2-5-16(26)17(8-12)34-22(23,24)25;1-31-14-4-3-13-10-27(19(28)15(13)8-14)11-22(20(29)25-21(30)26-22)6-5-12-7-16(23)17(24)9-18(12)32-2;1-31-17-5-3-14-11-27(19(28)18(14)9-17)12-22(20(29)25-21(30)26-22)7-6-13-2-4-16(23)8-15(13)10-24;1-29-27-18(26-28-29)15-7-13(9-23-10-15)5-6-22(20(32)24-21(33)25-22)12-30-11-14-3-4-16(34-2)8-17(14)19(30)31/h2-5,8-9H,10-11,26H2,1H3,(H2,27,28,31,32);3-4,7-9H,10-11H2,1-2H3,(H2,25,26,29,30);2-5,8-9H,11-12H2,1H3,(H2,25,26,29,30);3-4,7-10H,11-12H2,1-2H3,(H2,24,25,32,33)/t21-;3*22-/m1111/s1
• InChIKey: BDFKOJRTRDAJNL-CPEOSPKTSA-N
• XLogP: 4.49
• TPSA: 475.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 157312672) is (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c(F)cc3OC)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3C#N)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N)c(OC(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4nnn(C)n4)c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is BDFKOJRTRDAJNL-CPEOSPKTSA-N. The full InChI is InChI=1S/C22H17F3N4O5.C22H17F2N3O5.C22H15FN4O4.C22H18N8O4/c1-33-14-4-3-13-10-29(18(30)15(13)9-14)11-21(19(31)27-20(32)28-21)7-6-12-2-5-16(26)17(8-12)34-22(23,24)25;1-31-14-4-3-13-10-27(19(28)15(13)8-14)11-22(20(29)25-21(30)26-22)6-5-12-7-16(23)17(24)9-18(12)32-2;1-31-17-5-3-14-11-27(19(28)18(14)9-17)12-22(20(29)25-21(30)26-22)7-6-13-2-4-16(23)8-15(13)10-24;1-29-27-18(26-28-29)15-7-13(9-23-10-15)5-6-22(20(32)24-21(33)25-22)12-30-11-14-3-4-16(34-2)8-17(14)19(30)31/h2-5,8-9H,10-11,26H2,1H3,(H2,27,28,31,32);3-4,7-9H,10-11H2,1-2H3,(H2,25,26,29,30);2-5,8-9H,11-12H2,1H3,(H2,25,26,29,30);3-4,7-10H,11-12H2,1-2H3,(H2,24,25,32,33)/t21-;3*22-/m1111/s1.

What are the key properties of (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 1792.61 g/mol, XLogP of 4.49, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-amino-3-(trifluoromethoxy)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4,5-difluoro-2-methoxyphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-fluoro-2-[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-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157312672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).