3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one

C36H31F2N3O6S — CID 148686197

About 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one (PubChem CID 148686197) has the molecular formula C36H31F2N3O6S and a molecular weight of 671.72 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one
• PubChem CID: 148686197
• Molecular Formula: C36H31F2N3O6S
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.19
• IUPAC Name: 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)CC(=O)CO4)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
• InChI: InChI=1S/C36H31F2N3O6S/c1-23-15-32(28-18-31(38)35(43)41(20-28)19-24-11-12-33-27(16-24)17-29(42)22-47-33)40-36(39-23)48(44,45)14-13-34(25-7-3-2-4-8-25)46-21-26-9-5-6-10-30(26)37/h2-12,15-16,18,20,34H,13-14,17,19,21-22H2,1H3
• InChIKey: NSOGLOZPLJRFAO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 117.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one?

The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one (CID 148686197) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one.

What is the SMILES notation for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one?

The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)CC(=O)CO4)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.

What is the InChIKey of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one?

The InChIKey is NSOGLOZPLJRFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O6S/c1-23-15-32(28-18-31(38)35(43)41(20-28)19-24-11-12-33-27(16-24)17-29(42)22-47-33)40-36(39-23)48(44,45)14-13-34(25-7-3-2-4-8-25)46-21-26-9-5-6-10-30(26)37/h2-12,15-16,18,20,34H,13-14,17,19,21-22H2,1H3.

What are the key properties of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one?

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one has a molecular weight of 671.72 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one is sourced from PubChem (CID 148686197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).