N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

C20H16FN5O4 — CID 24584745

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 24584745) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
• PubChem CID: 24584745
• Molecular Formula: C20H16FN5O4
• Molecular Weight: 409.38 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)COc2cccnc2[N+](=O)[O-])n(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C20H16FN5O4/c1-12-13(2)25(15-7-5-14(21)6-8-15)19(16(12)10-22)24-18(27)11-30-17-4-3-9-23-20(17)26(28)29/h3-9H,11H2,1-2H3,(H,24,27)
• InChIKey: KVCXFCHVIPTEDJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.38
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (CID 24584745) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

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

The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is Cc1c(C#N)c(NC(=O)COc2cccnc2[N+](=O)[O-])n(-c2ccc(F)cc2)c1C.

What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?

The InChIKey is KVCXFCHVIPTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-12-13(2)25(15-7-5-14(21)6-8-15)19(16(12)10-22)24-18(27)11-30-17-4-3-9-23-20(17)26(28)29/h3-9H,11H2,1-2H3,(H,24,27).

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

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 409.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 24584745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).