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

C87H77F3N12O14S — CID 157098784

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione (PubChem CID 157098784) has the molecular formula C87H77F3N12O14S and a molecular weight of 1603.70 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 157098784
• Molecular Formula: C87H77F3N12O14S
• Molecular Weight: 1603.70 g/mol
• Exact Mass: 1602.54
• IUPAC Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H26F2N4O5.C31H27FN4O5.C25H24N4O4S/c1-41-24-8-6-20-17-37(29(39)27(20)28(24)33)18-31(16-26(38)35-30(31)40)10-9-19-5-7-21(22(32)15-19)23-3-2-4-25(34-23)36-11-13-42-14-12-36;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;1-33-19-6-5-17-15-29(23(31)20(17)13-19)16-25(14-22(30)27-24(25)32)8-7-18-3-2-4-21(26-18)28-9-11-34-12-10-28/h2-8,15H,11-14,16-18H2,1H3,(H,35,38,40);2-10H,13-19H2,1H3,(H,34,37,39);2-6,13H,9-12,14-16H2,1H3,(H,27,30,32)/t2*31-;25-/m111/s1
• InChIKey: AFNBYDZLUCMUOW-BNICAVPDSA-N
• XLogP: 7.37
• TPSA: 293.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
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-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione (CID 157098784) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)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-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)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-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?

The InChIKey is AFNBYDZLUCMUOW-BNICAVPDSA-N. The full InChI is InChI=1S/C31H26F2N4O5.C31H27FN4O5.C25H24N4O4S/c1-41-24-8-6-20-17-37(29(39)27(20)28(24)33)18-31(16-26(38)35-30(31)40)10-9-19-5-7-21(22(32)15-19)23-3-2-4-25(34-23)36-11-13-42-14-12-36;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;1-33-19-6-5-17-15-29(23(31)20(17)13-19)16-25(14-22(30)27-24(25)32)8-7-18-3-2-4-21(26-18)28-9-11-34-12-10-28/h2-8,15H,11-14,16-18H2,1H3,(H,35,38,40);2-10H,13-19H2,1H3,(H,34,37,39);2-6,13H,9-12,14-16H2,1H3,(H,27,30,32)/t2*31-;25-/m111/s1.

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1603.70 g/mol, XLogP of 7.37, 14 rotatable bonds, 3 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-[3-fluoro-4-(6-morpholin-4-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-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157098784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).