N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide

C23H19F4N5O2 — CID 55876063

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide (PubChem CID 55876063) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
• PubChem CID: 55876063
• Molecular Formula: C23H19F4N5O2
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.15
• IUPAC Name: N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)n(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C23H19F4N5O2/c1-12-13(2)32(16-7-5-15(24)6-8-16)21(17(12)10-28)29-20(33)11-31-22(34)18(23(25,26)27)9-19(30-31)14-3-4-14/h5-9,14H,3-4,11H2,1-2H3,(H,29,33)
• InChIKey: PUGIBJOKWIBMJB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	4.20
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-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide (CID 55876063) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide.

What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)n(-c2ccc(F)cc2)c1C.

What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The InChIKey is PUGIBJOKWIBMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-12-13(2)32(16-7-5-15(24)6-8-16)21(17(12)10-28)29-20(33)11-31-22(34)18(23(25,26)27)9-19(30-31)14-3-4-14/h5-9,14H,3-4,11H2,1-2H3,(H,29,33).

What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide has a molecular weight of 473.43 g/mol, XLogP of 4.20, 5 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-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide is sourced from PubChem (CID 55876063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).