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

C30H25FN6O5 — CID 91547053

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

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 91547053) has the molecular formula C30H25FN6O5 and a molecular weight of 568.57 g/mol. Its IUPAC name is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 91547053
• Molecular Formula: C30H25FN6O5
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.19
• IUPAC Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: [H]/N=C/C(/C=N/C)c1ccc(O)c(-c2ccc(C#CC3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)n1
• InChI: InChI=1S/C30H25FN6O5/c1-33-14-20(13-32)21-8-9-22(38)26(34-21)18-5-3-17(4-6-18)11-12-30(28(40)35-29(41)36-30)16-37-15-19-7-10-23(42-2)25(31)24(19)27(37)39/h3-10,13-14,20,32,38H,15-16H2,1-2H3,(H2,35,36,40,41)/b32-13+,33-14+
• InChIKey: SRXSXPAJBZSHFN-YGUJLFRTSA-N
• XLogP: 2.62
• TPSA: 157.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 91547053) is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione is [H]/N=C/C(/C=N/C)c1ccc(O)c(-c2ccc(C#CC3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)n1.

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

The InChIKey is SRXSXPAJBZSHFN-YGUJLFRTSA-N. The full InChI is InChI=1S/C30H25FN6O5/c1-33-14-20(13-32)21-8-9-22(38)26(34-21)18-5-3-17(4-6-18)11-12-30(28(40)35-29(41)36-30)16-37-15-19-7-10-23(42-2)25(31)24(19)27(37)39/h3-10,13-14,20,32,38H,15-16H2,1-2H3,(H2,35,36,40,41)/b32-13+,33-14+.

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

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 568.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91547053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).