(5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione

C117H88F4N20O20 — CID 159295890

About (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione (PubChem CID 159295890) has the molecular formula C117H88F4N20O20 and a molecular weight of 2170.10 g/mol. Its IUPAC name is (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 159295890
• Molecular Formula: C117H88F4N20O20
• Molecular Weight: 2170.10 g/mol
• Exact Mass: 2168.64
• IUPAC Name: (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(C(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(cnn4C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4cnccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4ncccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4ccccc4c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/3C24H18N4O4.C23H19N5O4.C22H15F4N3O4/c1-32-17-8-7-16-13-28(21(29)19(16)12-17)14-24(22(30)26-23(31)27-24)10-9-15-4-2-6-20-18(15)5-3-11-25-20;1-32-18-6-5-17-13-28(21(29)20(17)11-18)14-24(22(30)26-23(31)27-24)9-7-15-3-2-4-16-12-25-10-8-19(15)16;1-32-18-7-6-17-13-28(21(29)19(17)11-18)14-24(22(30)26-23(31)27-24)9-8-15-10-16-4-2-3-5-20(16)25-12-15;1-27-19-6-3-14(9-16(19)11-24-27)7-8-23(21(30)25-22(31)26-23)13-28-12-15-4-5-17(32-2)10-18(15)20(28)29;1-33-16-3-2-13-10-29(18(30)17(13)9-16)11-21(19(31)27-20(32)28-21)5-4-12-6-14(22(24,25)26)8-15(23)7-12/h2-8,11-12H,13-14H2,1H3,(H2,26,27,30,31);2-6,8,10-12H,13-14H2,1H3,(H2,26,27,30,31);2-7,10-12H,13-14H2,1H3,(H2,26,27,30,31);3-6,9-11H,12-13H2,1-2H3,(H2,25,26,30,31);2-3,6-9H,10-11H2,1H3,(H2,27,28,31,32)/t3*24-;23-;21-/m11111/s1
• InChIKey: LASFLGGAXOIKLG-VBTUTVHZSA-N
• XLogP: 9.09
• TPSA: 495.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.10
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione (CID 159295890) is (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)cc(C(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(cnn4C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4cnccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4ncccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4ccccc4c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is LASFLGGAXOIKLG-VBTUTVHZSA-N. The full InChI is InChI=1S/3C24H18N4O4.C23H19N5O4.C22H15F4N3O4/c1-32-17-8-7-16-13-28(21(29)19(16)12-17)14-24(22(30)26-23(31)27-24)10-9-15-4-2-6-20-18(15)5-3-11-25-20;1-32-18-6-5-17-13-28(21(29)20(17)11-18)14-24(22(30)26-23(31)27-24)9-7-15-3-2-4-16-12-25-10-8-19(15)16;1-32-18-7-6-17-13-28(21(29)19(17)11-18)14-24(22(30)26-23(31)27-24)9-8-15-10-16-4-2-3-5-20(16)25-12-15;1-27-19-6-3-14(9-16(19)11-24-27)7-8-23(21(30)25-22(31)26-23)13-28-12-15-4-5-17(32-2)10-18(15)20(28)29;1-33-16-3-2-13-10-29(18(30)17(13)9-16)11-21(19(31)27-20(32)28-21)5-4-12-6-14(22(24,25)26)8-15(23)7-12/h2-8,11-12H,13-14H2,1H3,(H2,26,27,30,31);2-6,8,10-12H,13-14H2,1H3,(H2,26,27,30,31);2-7,10-12H,13-14H2,1H3,(H2,26,27,30,31);3-6,9-11H,12-13H2,1-2H3,(H2,25,26,30,31);2-3,6-9H,10-11H2,1H3,(H2,27,28,31,32)/t3*24-;23-;21-/m11111/s1.

What are the key properties of (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione?

(5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 2170.10 g/mol, XLogP of 9.09, 15 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylindazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-5-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 159295890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).