N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide

C30H40FN5O2 — CID 46079407

About N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide

N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 46079407) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 46079407
• Molecular Formula: C30H40FN5O2
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.32
• IUPAC Name: N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
• SMILES: CCC(C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C30H40FN5O2/c1-6-22(3)35(29(37)19-24-11-13-27(38-5)14-12-24)21-28-23(4)32-36(26-10-8-9-25(31)20-26)30(28)34-17-15-33(7-2)16-18-34/h8-14,20,22H,6-7,15-19,21H2,1-5H3
• InChIKey: VIYJQUIMTDCIKD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 46079407) is N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide is CCC(C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)Cc1ccc(OC)cc1.

What is the InChIKey of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is VIYJQUIMTDCIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-6-22(3)35(29(37)19-24-11-13-27(38-5)14-12-24)21-28-23(4)32-36(26-10-8-9-25(31)20-26)30(28)34-17-15-33(7-2)16-18-34/h8-14,20,22H,6-7,15-19,21H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide?

N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 521.68 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).