[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C122H102F3N15O21 — CID 158759849

About [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 158759849) has the molecular formula C122H102F3N15O21 and a molecular weight of 2171.24 g/mol. Its IUPAC name is [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 158759849
• Molecular Formula: C122H102F3N15O21
• Molecular Weight: 2171.24 g/mol
• Exact Mass: 2169.73
• IUPAC Name: [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C36H31F2N5O6.C32H29N3O6.C27H20FN3O5.C27H22N4O4/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45;1-31(2,3)30(39)41-25-6-5-15-33-27(25)21-9-7-20(8-10-21)13-14-32(17-26(36)34-29(32)38)19-35-18-22-11-12-23(40-4)16-24(22)28(35)37;1-36-20-9-8-18-14-31(25(34)22(18)23(20)28)15-27(13-21(33)30-26(27)35)11-10-16-4-6-17(7-5-16)24-19(32)3-2-12-29-24;1-17-8-10-28-14-22(17)23-6-3-18(13-29-23)7-9-27(12-24(32)30-26(27)34)16-31-15-19-4-5-20(35-2)11-21(19)25(31)33/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46);5-12,15-16H,17-19H2,1-4H3,(H,34,36,38);2-9,12,32H,13-15H2,1H3,(H,30,33,35);3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t36-;32-;2*27-/m1111/s1
• InChIKey: IONILWJPODRPHV-MCBGDKGVSA-N
• XLogP: 13.32
• TPSA: 457.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.24
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 158759849) is [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is IONILWJPODRPHV-MCBGDKGVSA-N. The full InChI is InChI=1S/C36H31F2N5O6.C32H29N3O6.C27H20FN3O5.C27H22N4O4/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45;1-31(2,3)30(39)41-25-6-5-15-33-27(25)21-9-7-20(8-10-21)13-14-32(17-26(36)34-29(32)38)19-35-18-22-11-12-23(40-4)16-24(22)28(35)37;1-36-20-9-8-18-14-31(25(34)22(18)23(20)28)15-27(13-21(33)30-26(27)35)11-10-16-4-6-17(7-5-16)24-19(32)3-2-12-29-24;1-17-8-10-28-14-22(17)23-6-3-18(13-29-23)7-9-27(12-24(32)30-26(27)34)16-31-15-19-4-5-20(35-2)11-21(19)25(31)33/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46);5-12,15-16H,17-19H2,1-4H3,(H,34,36,38);2-9,12,32H,13-15H2,1H3,(H,30,33,35);3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t36-;32-;2*27-/m1111/s1.

What are the key properties of [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 2171.24 g/mol, XLogP of 13.32, 19 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-3-pyridinyl] 2,2-dimethylpropanoate;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158759849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).