(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

C32H23FN4O5 — CID 58041823

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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041823) has the molecular formula C32H23FN4O5 and a molecular weight of 562.56 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.

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
• PubChem CID: 58041823
• Molecular Formula: C32H23FN4O5
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.17
• 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
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C32H23FN4O5/c1-42-25-11-8-22-17-37(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/h2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41)/t32-/m1/s1
• InChIKey: XOELQVBGMXHBKD-JGCGQSQUSA-N
• XLogP: 3.70
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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-(3-hydroxy-6-pyridin-3-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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041823) 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.

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?

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 is 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?

The InChIKey is XOELQVBGMXHBKD-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H23FN4O5/c1-42-25-11-8-22-17-37(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/h2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41)/t32-/m1/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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 562.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).