(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

C27H20FN3O5 — CID 58041791

About (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

(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 (PubChem CID 58041791) has the molecular formula C27H20FN3O5 and a molecular weight of 485.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58041791
• Molecular Formula: C27H20FN3O5
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.14
• IUPAC Name: (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
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C27H20FN3O5/c1-36-20-9-8-18-14-31(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/h2-9,12,32H,13-15H2,1H3,(H,30,33,35)/t27-/m1/s1
• InChIKey: IXFXMJZIVJYNEC-HHHXNRCGSA-N
• XLogP: 2.64
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-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-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041791) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)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-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is IXFXMJZIVJYNEC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H20FN3O5/c1-36-20-9-8-18-14-31(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/h2-9,12,32H,13-15H2,1H3,(H,30,33,35)/t27-/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-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-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 485.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).