3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

C106H77ClF6N18O20S — CID 159720084

About 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 159720084) has the molecular formula C106H77ClF6N18O20S and a molecular weight of 2104.40 g/mol. Its IUPAC name is 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 159720084
• Molecular Formula: C106H77ClF6N18O20S
• Molecular Weight: 2104.40 g/mol
• Exact Mass: 2102.49
• IUPAC Name: 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nccn4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccs3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cc(F)cc(F)c3F)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H15ClN4O4.C22H16F3N3O4.C22H17N5O4.C21H14F3N3O4.C19H15N3O4S/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;1-32-16-6-5-14-11-28(18(29)17(14)10-16)12-21(19(30)26-20(31)27-21)8-7-13-3-2-4-15(9-13)22(23,24)25;1-31-16-4-3-15-12-27(19(28)17(15)10-16)13-22(20(29)24-21(30)25-22)7-6-14-2-5-18-23-8-9-26(18)11-14;1-31-14-3-2-12-9-27(18(28)15(12)8-14)10-21(19(29)25-20(30)26-21)5-4-11-6-13(22)7-16(23)17(11)24;1-26-13-5-4-12-10-22(16(23)15(12)9-13)11-19(17(24)20-18(25)21-19)7-6-14-3-2-8-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);2-6,9-10H,11-12H2,1H3,(H2,26,27,30,31);2-5,8-11H,12-13H2,1H3,(H2,24,25,29,30);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30);2-5,8-9H,10-11H2,1H3,(H2,20,21,24,25)/t22-;21-;22-;21-;19-/m11101/s1
• InChIKey: MZXPZKXURIPRMH-XRWDIRAFSA-N
• XLogP: 8.07
• TPSA: 479.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.40
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (CID 159720084) is 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nccn4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(F)(F)F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccs3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cc(F)cc(F)c3F)NC(=O)NC1=O)C2.

What is the InChIKey of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is MZXPZKXURIPRMH-XRWDIRAFSA-N. The full InChI is InChI=1S/C22H15ClN4O4.C22H16F3N3O4.C22H17N5O4.C21H14F3N3O4.C19H15N3O4S/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;1-32-16-6-5-14-11-28(18(29)17(14)10-16)12-21(19(30)26-20(31)27-21)8-7-13-3-2-4-15(9-13)22(23,24)25;1-31-16-4-3-15-12-27(19(28)17(15)10-16)13-22(20(29)24-21(30)25-22)7-6-14-2-5-18-23-8-9-26(18)11-14;1-31-14-3-2-12-9-27(18(28)15(12)8-14)10-21(19(29)25-20(30)26-21)5-4-11-6-13(22)7-16(23)17(11)24;1-26-13-5-4-12-10-22(16(23)15(12)9-13)11-19(17(24)20-18(25)21-19)7-6-14-3-2-8-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);2-6,9-10H,11-12H2,1H3,(H2,26,27,30,31);2-5,8-11H,12-13H2,1H3,(H2,24,25,29,30);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30);2-5,8-9H,10-11H2,1H3,(H2,20,21,24,25)/t22-;21-;22-;21-;19-/m11101/s1.

What are the key properties of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 2104.40 g/mol, XLogP of 8.07, 15 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-(2-imidazo[1,2-a]pyridin-6-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-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159720084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).