N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide

C25H27FN4O3 — CID 35801164

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide (PubChem CID 35801164) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
• PubChem CID: 35801164
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
• SMILES: COc1ccc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C25H27FN4O3/c1-16-17(2)30(20-9-7-19(26)8-10-20)25(22(16)13-27)28-24(31)15-29(3)14-18-6-11-21(32-4)12-23(18)33-5/h6-12H,14-15H2,1-5H3,(H,28,31)
• InChIKey: BUGRMVNRFOJHIL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 79.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide?

The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide (CID 35801164) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide.

What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide?

The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide is COc1ccc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c(OC)c1.

What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide?

The InChIKey is BUGRMVNRFOJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16-17(2)30(20-9-7-19(26)8-10-20)25(22(16)13-27)28-24(31)15-29(3)14-18-6-11-21(32-4)12-23(18)33-5/h6-12H,14-15H2,1-5H3,(H,28,31).

What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide?

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide has a molecular weight of 450.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 35801164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).