3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one

C29H28F3N3O4S — CID 134202099

About 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one

3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one (PubChem CID 134202099) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one
• PubChem CID: 134202099
• Molecular Formula: C29H28F3N3O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one
• SMILES: COc1ccc(Cn2cc(-c3cc(C)nc(S(=O)CCC(C)OCc4ccccc4F)n3)cc(F)c2=O)cc1F
• InChI: InChI=1S/C29H28F3N3O4S/c1-18-12-26(22-14-25(32)28(36)35(16-22)15-20-8-9-27(38-3)24(31)13-20)34-29(33-18)40(37)11-10-19(2)39-17-21-6-4-5-7-23(21)30/h4-9,12-14,16,19H,10-11,15,17H2,1-3H3
• InChIKey: GSBJVUALSXWHAN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one (CID 134202099) is 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(C)nc(S(=O)CCC(C)OCc4ccccc4F)n3)cc(F)c2=O)cc1F.

What is the InChIKey of 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one?

The InChIKey is GSBJVUALSXWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-18-12-26(22-14-25(32)28(36)35(16-22)15-20-8-9-27(38-3)24(31)13-20)34-29(33-18)40(37)11-10-19(2)39-17-21-6-4-5-7-23(21)30/h4-9,12-14,16,19H,10-11,15,17H2,1-3H3.

What are the key properties of 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one?

3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 571.62 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).