(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C80H56Cl3F3N14O13 — CID 157208056

About (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 157208056) has the molecular formula C80H56Cl3F3N14O13 and a molecular weight of 1584.77 g/mol. Its IUPAC name is (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 157208056
• Molecular Formula: C80H56Cl3F3N14O13
• Molecular Weight: 1584.77 g/mol
• Exact Mass: 1582.32
• IUPAC Name: (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3C)NC(=O)NC1=O)C2.O=C1NC(=O)[C@@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(Cl)cc3C2=O)N1
• InChI: InChI=1S/C21H18N4O4.C20H12ClF2N3O3.C20H13ClFN3O3.C19H13ClN4O3/c1-13-14(4-3-9-22-13)7-8-21(19(27)23-20(28)24-21)12-25-11-15-5-6-16(29-2)10-17(15)18(25)26;21-13-2-1-12-9-26(17(27)16(12)7-13)10-20(18(28)24-19(29)25-20)4-3-11-5-14(22)8-15(23)6-11;21-14-5-4-13-10-25(17(26)16(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-2-1-3-15(22)8-12;20-14-4-3-13-10-24(16(25)15(13)8-14)11-19(17(26)22-18(27)23-19)6-5-12-2-1-7-21-9-12/h3-6,9-10H,11-12H2,1-2H3,(H2,23,24,27,28);1-2,5-8H,9-10H2,(H2,24,25,28,29);1-5,8-9H,10-11H2,(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t21-;2*20-;19-/m1111/s1
• InChIKey: ARONIXXCQYSGQF-OJMGALDXSA-N
• XLogP: 6.57
• TPSA: 349.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1584.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 157208056) is (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3C)NC(=O)NC1=O)C2.O=C1NC(=O)[C@@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(Cl)cc3C2=O)N1.

What is the InChIKey of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is ARONIXXCQYSGQF-OJMGALDXSA-N. The full InChI is InChI=1S/C21H18N4O4.C20H12ClF2N3O3.C20H13ClFN3O3.C19H13ClN4O3/c1-13-14(4-3-9-22-13)7-8-21(19(27)23-20(28)24-21)12-25-11-15-5-6-16(29-2)10-17(15)18(25)26;21-13-2-1-12-9-26(17(27)16(12)7-13)10-20(18(28)24-19(29)25-20)4-3-11-5-14(22)8-15(23)6-11;21-14-5-4-13-10-25(17(26)16(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-2-1-3-15(22)8-12;20-14-4-3-13-10-24(16(25)15(13)8-14)11-19(17(26)22-18(27)23-19)6-5-12-2-1-7-21-9-12/h3-6,9-10H,11-12H2,1-2H3,(H2,23,24,27,28);1-2,5-8H,9-10H2,(H2,24,25,28,29);1-5,8-9H,10-11H2,(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t21-;2*20-;19-/m1111/s1.

What are the key properties of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1584.77 g/mol, XLogP of 6.57, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).