(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

C31H27FN4O5 — CID 58041761

About (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-[(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 (PubChem CID 58041761) has the molecular formula C31H27FN4O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58041761
• Molecular Formula: C31H27FN4O5
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.20
• IUPAC Name: (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
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H27FN4O5/c1-40-24-10-9-22-18-36(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/h2-10H,13-19H2,1H3,(H,34,37,39)/t31-/m1/s1
• InChIKey: PPMNXMBRUVLTBL-WJOKGBTCSA-N
• XLogP: 2.77
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(6-morpholin-4-yl-2-pyridinyl)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-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041761) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is 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-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is PPMNXMBRUVLTBL-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H27FN4O5/c1-40-24-10-9-22-18-36(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/h2-10H,13-19H2,1H3,(H,34,37,39)/t31-/m1/s1.

What are the key properties of (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-[(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 has a molecular weight of 554.58 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).