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

C31H21F2N5O5 — CID 75145843

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

5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 75145843) has the molecular formula C31H21F2N5O5 and a molecular weight of 581.54 g/mol. Its IUPAC name is 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75145843
• Molecular Formula: C31H21F2N5O5
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.15
• IUPAC Name: 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)
• InChIKey: XTIYAPBWPWJQGE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 75145843) is 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is XTIYAPBWPWJQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42).

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

5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 581.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75145843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).