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

C22H27FN4O — CID 9460194

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

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide (PubChem CID 9460194) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
• PubChem CID: 9460194
• Molecular Formula: C22H27FN4O
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.22
• IUPAC Name: N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CN2CCCC[C@@H]2C)n(Cc2ccc(F)cc2)c1C
• InChI: InChI=1S/C22H27FN4O/c1-15-6-4-5-11-26(15)14-21(28)25-22-20(12-24)16(2)17(3)27(22)13-18-7-9-19(23)10-8-18/h7-10,15H,4-6,11,13-14H2,1-3H3,(H,25,28)/t15-/m0/s1
• InChIKey: ZLSBAAJKISVZJJ-HNNXBMFYSA-N
• XLogP: 3.98
• TPSA: 61.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide (CID 9460194) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide.

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

The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCCC[C@@H]2C)n(Cc2ccc(F)cc2)c1C.

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

The InChIKey is ZLSBAAJKISVZJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-15-6-4-5-11-26(15)14-21(28)25-22-20(12-24)16(2)17(3)27(22)13-18-7-9-19(23)10-8-18/h7-10,15H,4-6,11,13-14H2,1-3H3,(H,25,28)/t15-/m0/s1.

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

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide has a molecular weight of 382.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 9460194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).