N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C27H33F6N5O5 — CID 159726042

About N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 159726042) has the molecular formula C27H33F6N5O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159726042
• Molecular Formula: C27H33F6N5O5
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3nc(N4CCCCCC4)ccc3n2)cc1.FC(F)F.O=C(O)C(F)(F)F.O=CO
• InChI: InChI=1S/C23H29N5O.C2HF3O2.CHF3.CH2O2/c1-23(2,3)18-10-8-17(9-11-18)22(29)25-19-16-28-20(24-19)12-13-21(26-28)27-14-6-4-5-7-15-27;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h8-13,16H,4-7,14-15H2,1-3H3,(H,25,29);(H,6,7);1H;1H,(H,2,3)
• InChIKey: UVYNAXOOYPNEEW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 137.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 159726042) is N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)Nc2cn3nc(N4CCCCCC4)ccc3n2)cc1.FC(F)F.O=C(O)C(F)(F)F.O=CO.

What is the InChIKey of N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UVYNAXOOYPNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C2HF3O2.CHF3.CH2O2/c1-23(2,3)18-10-8-17(9-11-18)22(29)25-19-16-28-20(24-19)12-13-21(26-28)27-14-6-4-5-7-15-27;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h8-13,16H,4-7,14-15H2,1-3H3,(H,25,29);(H,6,7);1H;1H,(H,2,3).

What are the key properties of N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 621.58 g/mol, XLogP of 6.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159726042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).