4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid

C25H21F6N5O3S — CID 157242131

About 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid

4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 157242131) has the molecular formula C25H21F6N5O3S and a molecular weight of 585.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 157242131
• Molecular Formula: C25H21F6N5O3S
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.13
• IUPAC Name: 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3nc(Sc4ccc(C(F)(F)F)cn4)ccc3n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H20F3N5OS.C2HF3O2/c1-22(2,3)15-6-4-14(5-7-15)21(32)29-17-13-31-18(28-17)9-11-20(30-31)33-19-10-8-16(12-27-19)23(24,25)26;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,29,32);(H,6,7)
• InChIKey: WGSAJMKHKMUTOA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 157242131) is 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)Nc2cn3nc(Sc4ccc(C(F)(F)F)cn4)ccc3n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WGSAJMKHKMUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS.C2HF3O2/c1-22(2,3)15-6-4-14(5-7-15)21(32)29-17-13-31-18(28-17)9-11-20(30-31)33-19-10-8-16(12-27-19)23(24,25)26;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,29,32);(H,6,7).

What are the key properties of 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?

4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.53 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157242131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).