(5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C81H63F3N16O15 — CID 158728968

About (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158728968) has the molecular formula C81H63F3N16O15 and a molecular weight of 1557.49 g/mol. Its IUPAC name is (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158728968
• Molecular Formula: C81H63F3N16O15
• Molecular Weight: 1557.49 g/mol
• Exact Mass: 1556.46
• IUPAC Name: (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CN(C[C@@]1(C#Cc3cc(F)cc(F)c3)NC(=O)NC1=O)C2=O.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(F)cc3C2=O)N1
• InChI: InChI=1S/C21H15F2N3O4.C21H18N4O4.C20H17N5O4.C19H13FN4O3/c1-30-16-2-3-17-13(8-16)10-26(18(17)27)11-21(19(28)24-20(29)25-21)5-4-12-6-14(22)9-15(23)7-12;1-13-3-4-14(10-22-13)7-8-21(19(27)23-20(28)24-21)12-25-11-15-5-6-16(29-2)9-17(15)18(25)26;1-29-14-4-3-13-10-25(17(26)15(13)8-14)11-20(18(27)23-19(28)24-20)7-6-12-2-5-16(21)22-9-12;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/h2-3,6-9H,10-11H2,1H3,(H2,24,25,28,29);3-6,9-10H,11-12H2,1-2H3,(H2,23,24,27,28);2-5,8-9H,10-11H2,1H3,(H2,21,22)(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t2*21-;20-;19-/m1111/s1
• InChIKey: IKVZGVAVLNPQIC-YYLMEVPCSA-N
• XLogP: 3.61
• TPSA: 406.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 158728968) is (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CN(C[C@@]1(C#Cc3cc(F)cc(F)c3)NC(=O)NC1=O)C2=O.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(F)cc3C2=O)N1.

What is the InChIKey of (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is IKVZGVAVLNPQIC-YYLMEVPCSA-N. The full InChI is InChI=1S/C21H15F2N3O4.C21H18N4O4.C20H17N5O4.C19H13FN4O3/c1-30-16-2-3-17-13(8-16)10-26(18(17)27)11-21(19(28)24-20(29)25-21)5-4-12-6-14(22)9-15(23)7-12;1-13-3-4-14(10-22-13)7-8-21(19(27)23-20(28)24-21)12-25-11-15-5-6-16(29-2)9-17(15)18(25)26;1-29-14-4-3-13-10-25(17(26)15(13)8-14)11-20(18(27)23-19(28)24-20)7-6-12-2-5-16(21)22-9-12;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/h2-3,6-9H,10-11H2,1H3,(H2,24,25,28,29);3-6,9-10H,11-12H2,1-2H3,(H2,23,24,27,28);2-5,8-9H,10-11H2,1H3,(H2,21,22)(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t2*21-;20-;19-/m1111/s1.

What are the key properties of (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1557.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(6-amino-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158728968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).