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

C89H67ClF3N17O16 — CID 157456541

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

(5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 157456541) has the molecular formula C89H67ClF3N17O16 and a molecular weight of 1723.06 g/mol. Its IUPAC name is (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 157456541
• Molecular Formula: C89H67ClF3N17O16
• Molecular Weight: 1723.06 g/mol
• Exact Mass: 1721.46
• IUPAC Name: (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c(Cl)c(F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C#N)c(F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4ccn(C)c4n3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4c(ccn4C)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/2C23H19N5O4.C22H15FN4O4.C21H14ClF2N3O4/c1-27-10-8-14-3-5-16(24-19(14)27)7-9-23(21(30)25-22(31)26-23)13-28-12-15-4-6-17(32-2)11-18(15)20(28)29;1-27-8-6-15-9-14(11-24-19(15)27)5-7-23(21(30)25-22(31)26-23)13-28-12-16-3-4-17(32-2)10-18(16)20(28)29;1-31-16-5-4-15-11-27(19(28)17(15)9-16)12-22(20(29)25-21(30)26-22)7-6-13-2-3-14(10-24)18(23)8-13;1-31-13-3-2-12-9-27(18(28)14(12)8-13)10-21(19(29)25-20(30)26-21)5-4-11-6-15(23)17(22)16(24)7-11/h3-6,8,10-11H,12-13H2,1-2H3,(H2,25,26,30,31);3-4,6,8-11H,12-13H2,1-2H3,(H2,25,26,30,31);2-5,8-9H,11-12H2,1H3,(H2,25,26,29,30);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30)/t2*23-;22-;21-/m1111/s1
• InChIKey: BTKORDZTXABNKG-KONUJCDBSA-N
• XLogP: 5.84
• TPSA: 410.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.06
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione (CID 157456541) is (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c(Cl)c(F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C#N)c(F)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4ccn(C)c4n3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4c(ccn4C)c3)NC(=O)NC1=O)C2.

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

The InChIKey is BTKORDZTXABNKG-KONUJCDBSA-N. The full InChI is InChI=1S/2C23H19N5O4.C22H15FN4O4.C21H14ClF2N3O4/c1-27-10-8-14-3-5-16(24-19(14)27)7-9-23(21(30)25-22(31)26-23)13-28-12-15-4-6-17(32-2)11-18(15)20(28)29;1-27-8-6-15-9-14(11-24-19(15)27)5-7-23(21(30)25-22(31)26-23)13-28-12-16-3-4-17(32-2)10-18(16)20(28)29;1-31-16-5-4-15-11-27(19(28)17(15)9-16)12-22(20(29)25-21(30)26-22)7-6-13-2-3-14(10-24)18(23)8-13;1-31-13-3-2-12-9-27(18(28)14(12)8-13)10-21(19(29)25-20(30)26-21)5-4-11-6-15(23)17(22)16(24)7-11/h3-6,8,10-11H,12-13H2,1-2H3,(H2,25,26,30,31);3-4,6,8-11H,12-13H2,1-2H3,(H2,25,26,30,31);2-5,8-9H,11-12H2,1H3,(H2,25,26,29,30);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30)/t2*23-;22-;21-/m1111/s1.

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

(5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1723.06 g/mol, XLogP of 5.84, 12 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;2-fluoro-4-[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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).