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

C37H33F2N3O6S — CID 134202114

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

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one (PubChem CID 134202114) has the molecular formula C37H33F2N3O6S and a molecular weight of 685.75 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
• PubChem CID: 134202114
• Molecular Formula: C37H33F2N3O6S
• Molecular Weight: 685.75 g/mol
• Exact Mass: 685.21
• IUPAC Name: 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
• SMILES: C#CCOc1cc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CCC(OCc4ccccc4F)c4ccccc4)n3)cc(F)c2=O)ccc1OC
• InChI: InChI=1S/C37H33F2N3O6S/c1-4-17-47-35-20-26(14-15-34(35)46-3)22-42-23-29(21-31(39)36(42)43)32-19-25(2)40-37(41-32)49(44,45)18-16-33(27-10-6-5-7-11-27)48-24-28-12-8-9-13-30(28)38/h1,5-15,19-21,23,33H,16-18,22,24H2,2-3H3
• InChIKey: YMVRQZXZLIZJAG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 109.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?

The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one (CID 134202114) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)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-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?

The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one is C#CCOc1cc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CCC(OCc4ccccc4F)c4ccccc4)n3)cc(F)c2=O)ccc1OC.

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

The InChIKey is YMVRQZXZLIZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N3O6S/c1-4-17-47-35-20-26(14-15-34(35)46-3)22-42-23-29(21-31(39)36(42)43)32-19-25(2)40-37(41-32)49(44,45)18-16-33(27-10-6-5-7-11-27)48-24-28-12-8-9-13-30(28)38/h1,5-15,19-21,23,33H,16-18,22,24H2,2-3H3.

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

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one has a molecular weight of 685.75 g/mol, XLogP of 6.08, 14 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-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 134202114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).