N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide

C18H17F3N4O3S — CID 55875043

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide (PubChem CID 55875043) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
• PubChem CID: 55875043
• Molecular Formula: C18H17F3N4O3S
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
• SMILES: NC(=O)CSc1ccccc1NC(=O)Cn1nc(C2CC2)cc(C(F)(F)F)c1=O
• InChI: InChI=1S/C18H17F3N4O3S/c19-18(20,21)11-7-13(10-5-6-10)24-25(17(11)28)8-16(27)23-12-3-1-2-4-14(12)29-9-15(22)26/h1-4,7,10H,5-6,8-9H2,(H2,22,26)(H,23,27)
• InChIKey: LUYQYYHLMWEZII-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide (CID 55875043) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide.

What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide is NC(=O)CSc1ccccc1NC(=O)Cn1nc(C2CC2)cc(C(F)(F)F)c1=O.

What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

The InChIKey is LUYQYYHLMWEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)11-7-13(10-5-6-10)24-25(17(11)28)8-16(27)23-12-3-1-2-4-14(12)29-9-15(22)26/h1-4,7,10H,5-6,8-9H2,(H2,22,26)(H,23,27).

What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide?

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide has a molecular weight of 426.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide is sourced from PubChem (CID 55875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).