7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C28H23F3N6O — CID 146522887

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522887) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522887
• Molecular Formula: C28H23F3N6O
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C28H23F3N6O/c1-18-6-8-24-26(23(18)9-7-22-16-32-25-5-4-10-33-37(22)25)38-35-27(24)34-21-14-19(17-36-11-2-3-12-36)13-20(15-21)28(29,30)31/h4-6,8,10,13-16H,2-3,11-12,17H2,1H3,(H,34,35)
• InChIKey: AGRKANGFAHHIEI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	5.94
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 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522887) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The InChIKey is AGRKANGFAHHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c1-18-6-8-24-26(23(18)9-7-22-16-32-25-5-4-10-33-37(22)25)38-35-27(24)34-21-14-19(17-36-11-2-3-12-36)13-20(15-21)28(29,30)31/h4-6,8,10,13-16H,2-3,11-12,17H2,1H3,(H,34,35).

What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 516.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).