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

C31H24FN5O5 — CID 58041803

About (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041803) has the molecular formula C31H24FN5O5 and a molecular weight of 565.56 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-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 58041803
• Molecular Formula: C31H24FN5O5
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H24FN5O5/c1-36-15-21(14-33-36)22-8-9-23(38)28(34-22)19-5-3-18(4-6-19)11-12-31(13-25(39)35-30(31)41)17-37-16-20-7-10-24(42-2)27(32)26(20)29(37)40/h3-10,14-15,38H,13,16-17H2,1-2H3,(H,35,39,41)/t31-/m1/s1
• InChIKey: JMXFEDFXCIHZMQ-WJOKGBTCSA-N
• XLogP: 3.04
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041803) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)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-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is JMXFEDFXCIHZMQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H24FN5O5/c1-36-15-21(14-33-36)22-8-9-23(38)28(34-22)19-5-3-18(4-6-19)11-12-31(13-25(39)35-30(31)41)17-37-16-20-7-10-24(42-2)27(32)26(20)29(37)40/h3-10,14-15,38H,13,16-17H2,1-2H3,(H,35,39,41)/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-[3-hydroxy-6-(1-methylpyrazol-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-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 565.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).