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

C28H25F3N6O3 — CID 162323926

IUPAC4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cn3nc(-n4cnc(-c5ccccc5)c4)ccc3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O.C2HF3O2/c1-26(2,3)20-11-9-19(10-12-20)25(33)29-22-16-32-23(28-22)13-14-24(30-32)31-15-21(27-17-31)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-17H,1-3H3,(H,29,33);(H,6,7)
InChIKeyHAUYEWFCBRGGGU-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.77
Rot. Bonds4

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

4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 162323926) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID162323926
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cn3nc(-n4cnc(-c5ccccc5)c4)ccc3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O.C2HF3O2/c1-26(2,3)20-11-9-19(10-12-20)25(33)29-22-16-32-23(28-22)13-14-24(30-32)31-15-21(27-17-31)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-17H,1-3H3,(H,29,33);(H,6,7)
InChIKeyHAUYEWFCBRGGGU-UHFFFAOYSA-N
XLogP5.77
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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4-tert-butyl-N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)benzamide
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N-(6-imidazol-1-ylimidazo[1,2-b]pyridazin-2-yl)-4-(trifluoromethyl)benzamide
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1-(4-tert-butylphenyl)-4-phenylimidazole
CID 174700905
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CID 58243240
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 162323926) is 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)Nc2cn3nc(-n4cnc(-c5ccccc5)c4)ccc3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HAUYEWFCBRGGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O.C2HF3O2/c1-26(2,3)20-11-9-19(10-12-20)25(33)29-22-16-32-23(28-22)13-14-24(30-32)31-15-21(27-17-31)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-17H,1-3H3,(H,29,33);(H,6,7).
What are the key properties of 4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid?
4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.54 g/mol, XLogP of 5.77, 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-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162323926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).