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

C100H82F2N12O13S2 — CID 157389651

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 157389651) has the molecular formula C100H82F2N12O13S2 and a molecular weight of 1761.96 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 157389651
• Molecular Formula: C100H82F2N12O13S2
• Molecular Weight: 1761.96 g/mol
• Exact Mass: 1760.55
• IUPAC Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)n5)cc4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C37H32N4O4S.C32H23FN4O5.C31H27FN4O4S/c1-45-30-14-13-29-23-41(35(43)31(29)21-30)24-37(22-34(42)39-36(37)44)16-15-25-5-7-26(8-6-25)27-9-11-28(12-10-27)32-3-2-4-33(38-32)40-17-19-46-20-18-40;1-42-25-11-8-22-17-37(30(40)27(22)28(25)33)18-32(15-26(39)36-31(32)41)13-12-19-4-6-20(7-5-19)29-24(38)10-9-23(35-29)21-3-2-14-34-16-21;1-40-24-10-9-22-18-36(29(38)27(22)28(24)32)19-31(17-26(37)34-30(31)39)12-11-20-5-7-21(8-6-20)23-3-2-4-25(33-23)35-13-15-41-16-14-35/h2-14,21H,17-20,22-24H2,1H3,(H,39,42,44);2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41);2-10H,13-19H2,1H3,(H,34,37,39)/t37-;32-;31-/m111/s1
• InChIKey: BLVSJIZMNDREIQ-BIFYABLJSA-N
• XLogP: 12.21
• TPSA: 305.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.96
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione (CID 157389651) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)n5)cc4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2.

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

The InChIKey is BLVSJIZMNDREIQ-BIFYABLJSA-N. The full InChI is InChI=1S/C37H32N4O4S.C32H23FN4O5.C31H27FN4O4S/c1-45-30-14-13-29-23-41(35(43)31(29)21-30)24-37(22-34(42)39-36(37)44)16-15-25-5-7-26(8-6-25)27-9-11-28(12-10-27)32-3-2-4-33(38-32)40-17-19-46-20-18-40;1-42-25-11-8-22-17-37(30(40)27(22)28(25)33)18-32(15-26(39)36-31(32)41)13-12-19-4-6-20(7-5-19)29-24(38)10-9-23(35-29)21-3-2-14-34-16-21;1-40-24-10-9-22-18-36(29(38)27(22)28(24)32)19-31(17-26(37)34-30(31)39)12-11-20-5-7-21(8-6-20)23-3-2-4-25(33-23)35-13-15-41-16-14-35/h2-14,21H,17-20,22-24H2,1H3,(H,39,42,44);2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41);2-10H,13-19H2,1H3,(H,34,37,39)/t37-;32-;31-/m111/s1.

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1761.96 g/mol, XLogP of 12.21, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).