N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C26H25F2N3O5S — CID 162659493

About N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 162659493) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 162659493
• Molecular Formula: C26H25F2N3O5S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1COC/C=C1\OC(=O)c2ccc(F)cc21
• InChI: InChI=1S/C26H25F2N3O5S/c1-15(2)23-21(14-35-12-11-22-20-13-18(28)9-10-19(20)25(32)36-22)24(16-5-7-17(27)8-6-16)30-26(29-23)31(3)37(4,33)34/h5-11,13,15H,12,14H2,1-4H3/b22-11-
• InChIKey: UACDWTFUWSTQIL-JJFYIABZSA-N
• XLogP: 4.67
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 162659493) is N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1COC/C=C1\OC(=O)c2ccc(F)cc21.

What is the InChIKey of N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is UACDWTFUWSTQIL-JJFYIABZSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-15(2)23-21(14-35-12-11-22-20-13-18(28)9-10-19(20)25(32)36-22)24(16-5-7-17(27)8-6-16)30-26(29-23)31(3)37(4,33)34/h5-11,13,15H,12,14H2,1-4H3/b22-11-.

What are the key properties of N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162659493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).