6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione

C35H29F2N5O6S — CID 138651935

About 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 138651935) has the molecular formula C35H29F2N5O6S and a molecular weight of 685.71 g/mol. Its IUPAC name is 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione
• PubChem CID: 138651935
• Molecular Formula: C35H29F2N5O6S
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.18
• IUPAC Name: 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4[nH]c(=O)c(=O)[nH]c4c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
• InChI: InChI=1S/C35H29F2N5O6S/c1-21-15-29(25-17-27(37)34(45)42(19-25)18-22-11-12-28-30(16-22)40-33(44)32(43)39-28)41-35(38-21)49(46,47)14-13-31(23-7-3-2-4-8-23)48-20-24-9-5-6-10-26(24)36/h2-12,15-17,19,31H,13-14,18,20H2,1H3,(H,39,43)(H,40,44)
• InChIKey: YCDBPPGTGCEKKE-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 156.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione?

The IUPAC name of 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 138651935) is 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

What is the SMILES notation for 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione?

The canonical SMILES for 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4[nH]c(=O)c(=O)[nH]c4c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.

What is the InChIKey of 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione?

The InChIKey is YCDBPPGTGCEKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O6S/c1-21-15-29(25-17-27(37)34(45)42(19-25)18-22-11-12-28-30(16-22)40-33(44)32(43)39-28)41-35(38-21)49(46,47)14-13-31(23-7-3-2-4-8-23)48-20-24-9-5-6-10-26(24)36/h2-12,15-17,19,31H,13-14,18,20H2,1H3,(H,39,43)(H,40,44).

What are the key properties of 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione?

6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 685.71 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 138651935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).