2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C₄₈H₃₂BrF₃N₆O₆ — CID 158006167

About 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 158006167) has the molecular formula C₄₈H₃₂BrF₃N₆O₆ and a molecular weight of 925.72 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 158006167
• Molecular Formula: C₄₈H₃₂BrF₃N₆O₆
• Molecular Weight: 925.72 g/mol
• Exact Mass: 924.15
• IUPAC Name: 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)CC(=O)NC1=O)C2.Oc1ccc(-c2cccnc2)nc1-c1ccc(Br)cc1F
• InChI: InChI=1S/C32H22F2N4O5.C16H10BrFN2O/c1-43-25-9-5-20-16-38(30(41)27(20)28(25)34)17-32(14-26(40)37-31(32)42)11-10-18-4-6-21(22(33)13-18)29-24(39)8-7-23(36-29)19-3-2-12-35-15-19;17-11-3-4-12(13(18)8-11)16-15(21)6-5-14(20-16)10-2-1-7-19-9-10/h2-9,12-13,15,39H,14,16-17H2,1H3,(H,37,40,42);1-9,21H/t32-;/m1./s1
• InChIKey: FEHZBJDVCOEEJR-RYWNGCACSA-N
• XLogP: 8.26
• TPSA: 167.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.72
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 158006167) is 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)CC(=O)NC1=O)C2.Oc1ccc(-c2cccnc2)nc1-c1ccc(Br)cc1F.

What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is FEHZBJDVCOEEJR-RYWNGCACSA-N. The full InChI is InChI=1S/C32H22F2N4O5.C16H10BrFN2O/c1-43-25-9-5-20-16-38(30(41)27(20)28(25)34)17-32(14-26(40)37-31(32)42)11-10-18-4-6-21(22(33)13-18)29-24(39)8-7-23(36-29)19-3-2-12-35-15-19;17-11-3-4-12(13(18)8-11)16-15(21)6-5-14(20-16)10-2-1-7-19-9-10/h2-9,12-13,15,39H,14,16-17H2,1H3,(H,37,40,42);1-9,21H/t32-;/m1./s1.

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

2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 925.72 g/mol, XLogP of 8.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-fluorophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158006167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158006167 — identifiers, structure, computed properties (public domain)

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