N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C25H19F3N6O — CID 24826821

About N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826821) has the molecular formula C25H19F3N6O and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 24826821
• Molecular Formula: C25H19F3N6O
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: [H]/N=C(\N)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C25H19F3N6O/c1-15-4-5-18(11-16(15)7-9-20-14-31-23-3-2-10-32-34(20)23)24(35)33-19-8-6-17(12-22(29)30)21(13-19)25(26,27)28/h2-6,8,10-11,13-14H,12H2,1H3,(H3,29,30)(H,33,35)
• InChIKey: LYWDWHXCXJXXKK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 24826821) is N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is [H]/N=C(\N)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is LYWDWHXCXJXXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O/c1-15-4-5-18(11-16(15)7-9-20-14-31-23-3-2-10-32-34(20)23)24(35)33-19-8-6-17(12-22(29)30)21(13-19)25(26,27)28/h2-6,8,10-11,13-14H,12H2,1H3,(H3,29,30)(H,33,35).

What are the key properties of N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 476.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).