2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C21H17F4N3O2S — CID 55875167

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

2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 55875167) has the molecular formula C21H17F4N3O2S and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
• PubChem CID: 55875167
• Molecular Formula: C21H17F4N3O2S
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.10
• IUPAC Name: 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
• SMILES: O=C(Cn1nc(C2CC2)cc(C(F)(F)F)c1=O)NC(c1ccc(F)cc1)c1cccs1
• InChI: InChI=1S/C21H17F4N3O2S/c22-14-7-5-13(6-8-14)19(17-2-1-9-31-17)26-18(29)11-28-20(30)15(21(23,24)25)10-16(27-28)12-3-4-12/h1-2,5-10,12,19H,3-4,11H2,(H,26,29)
• InChIKey: PEFXBXBPXZBGMW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?

The IUPAC name of 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 55875167) is 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

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

The canonical SMILES for 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is O=C(Cn1nc(C2CC2)cc(C(F)(F)F)c1=O)NC(c1ccc(F)cc1)c1cccs1.

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

The InChIKey is PEFXBXBPXZBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2S/c22-14-7-5-13(6-8-14)19(17-2-1-9-31-17)26-18(29)11-28-20(30)15(21(23,24)25)10-16(27-28)12-3-4-12/h1-2,5-10,12,19H,3-4,11H2,(H,26,29).

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

2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 451.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 55875167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).