1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

C33H42FN3O3 — CID 58190174

About 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190174) has the molecular formula C33H42FN3O3 and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• PubChem CID: 58190174
• Molecular Formula: C33H42FN3O3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.32
• IUPAC Name: 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• SMILES: CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCN(C)CC2)cc1
• InChI: InChI=1S/C33H42FN3O3/c1-5-39-30-11-7-26(8-12-30)32-13-9-28(35-33(32)22-37-16-14-36(4)15-17-37)21-29(38)10-6-25-18-27(34)20-31(19-25)40-23-24(2)3/h7-9,11-13,18-20,24H,5-6,10,14-17,21-23H2,1-4H3
• InChIKey: UTNYVZFKUWQJHY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The IUPAC name of 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190174) is 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The canonical SMILES for 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCN(C)CC2)cc1.

What is the InChIKey of 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The InChIKey is UTNYVZFKUWQJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O3/c1-5-39-30-11-7-26(8-12-30)32-13-9-28(35-33(32)22-37-16-14-36(4)15-17-37)21-29(38)10-6-25-18-27(34)20-31(19-25)40-23-24(2)3/h7-9,11-13,18-20,24H,5-6,10,14-17,21-23H2,1-4H3.

What are the key properties of 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 547.72 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).