N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide

C30H37FN4O2 — CID 11699046

About N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide

N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide (PubChem CID 11699046) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide
• PubChem CID: 11699046
• Molecular Formula: C30H37FN4O2
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.29
• IUPAC Name: N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide
• SMILES: CC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1
• InChI: InChI=1S/C30H37FN4O2/c1-22(2)21-37-29-15-24(14-27(31)16-29)18-33-30(36)17-28-9-8-26(19-32-28)25-6-4-23(5-7-25)20-35-12-10-34(3)11-13-35/h4-9,14-16,19,22H,10-13,17-18,20-21H2,1-3H3,(H,33,36)
• InChIKey: FTZLYEANDXJKHE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide (CID 11699046) is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide.

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

The canonical SMILES for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide is CC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1.

What is the InChIKey of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide?

The InChIKey is FTZLYEANDXJKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-22(2)21-37-29-15-24(14-27(31)16-29)18-33-30(36)17-28-9-8-26(19-32-28)25-6-4-23(5-7-25)20-35-12-10-34(3)11-13-35/h4-9,14-16,19,22H,10-13,17-18,20-21H2,1-3H3,(H,33,36).

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

N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 504.65 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11699046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).