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

C27H18F3N7O — CID 146522892

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

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine (PubChem CID 146522892) has the molecular formula C27H18F3N7O and a molecular weight of 513.48 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine
• PubChem CID: 146522892
• Molecular Formula: C27H18F3N7O
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.15
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cc(Cn4ccnc4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C27H18F3N7O/c1-17-4-6-23-25(22(17)7-5-21-14-32-24-3-2-8-33-37(21)24)38-35-26(23)34-20-12-18(15-36-10-9-31-16-36)11-19(13-20)27(28,29)30/h2-4,6,8-14,16H,15H2,1H3,(H,34,35)
• InChIKey: XGVPZYOBTVWNPN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine (CID 146522892) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine.

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

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(Cn4ccnc4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

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

The InChIKey is XGVPZYOBTVWNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O/c1-17-4-6-23-25(22(17)7-5-21-14-32-24-3-2-8-33-37(21)24)38-35-26(23)34-20-12-18(15-36-10-9-31-16-36)11-19(13-20)27(28,29)30/h2-4,6,8-14,16H,15H2,1H3,(H,34,35).

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

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine has a molecular weight of 513.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).