N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide

C34H26F3N7O3S — CID 67983125

About N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide (PubChem CID 67983125) has the molecular formula C34H26F3N7O3S and a molecular weight of 669.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
• PubChem CID: 67983125
• Molecular Formula: C34H26F3N7O3S
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.18
• IUPAC Name: N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)cc1NS(=O)(=O)c1cccc(C=CC(=O)Nc2ccccc2N)c1
• InChI: InChI=1S/C34H26F3N7O3S/c1-21-11-13-23(30-20-44-31(40-30)15-14-27(42-44)25-8-5-17-39-33(25)34(35,36)37)19-29(21)43-48(46,47)24-7-4-6-22(18-24)12-16-32(45)41-28-10-3-2-9-26(28)38/h2-20,43H,38H2,1H3,(H,41,45)
• InChIKey: XVCOFSCYNADDES-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 144.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide (CID 67983125) is N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide is Cc1ccc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)cc1NS(=O)(=O)c1cccc(C=CC(=O)Nc2ccccc2N)c1.

What is the InChIKey of N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?

The InChIKey is XVCOFSCYNADDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N7O3S/c1-21-11-13-23(30-20-44-31(40-30)15-14-27(42-44)25-8-5-17-39-33(25)34(35,36)37)19-29(21)43-48(46,47)24-7-4-6-22(18-24)12-16-32(45)41-28-10-3-2-9-26(28)38/h2-20,43H,38H2,1H3,(H,41,45).

What are the key properties of N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 669.69 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 67983125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).