2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile

C27H19F3N6O — CID 146522924

About 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile (PubChem CID 146522924) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
• PubChem CID: 146522924
• Molecular Formula: C27H19F3N6O
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
• SMILES: Cc1ccc2c(Nc3cc(C(F)(F)F)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C27H19F3N6O/c1-16-6-8-22-24(21(16)9-7-20-14-32-23-5-4-10-33-36(20)23)37-35-25(22)34-19-12-17(26(2,3)15-31)11-18(13-19)27(28,29)30/h4-6,8,10-14H,1-3H3,(H,34,35)
• InChIKey: YXGOQRMQUAPVRH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile (CID 146522924) is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile is Cc1ccc2c(Nc3cc(C(F)(F)F)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?

The InChIKey is YXGOQRMQUAPVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c1-16-6-8-22-24(21(16)9-7-20-14-32-23-5-4-10-33-36(20)23)37-35-25(22)34-19-12-17(26(2,3)15-31)11-18(13-19)27(28,29)30/h4-6,8,10-14H,1-3H3,(H,34,35).

What are the key properties of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile?

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 500.48 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 146522924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).