2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide

C23H27F3N6O3S — CID 57407283

IUPAC2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2cn3nc(N4CCN(S(C)(=O)=O)CC4)ccc3n2)ccc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O3S/c1-22(2,3)21(33)28-17-13-15(5-6-16(17)23(24,25)26)18-14-32-19(27-18)7-8-20(29-32)30-9-11-31(12-10-30)36(4,34)35/h5-8,13-14H,9-12H2,1-4H3,(H,28,33)
InChIKeyXWFVSFMYXVHZDT-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.48
Rot. Bonds4

About 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide

2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 57407283) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide
PubChem CID57407283
Molecular FormulaC23H27F3N6O3S
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2cn3nc(N4CCN(S(C)(=O)=O)CC4)ccc3n2)ccc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O3S/c1-22(2,3)21(33)28-17-13-15(5-6-16(17)23(24,25)26)18-14-32-19(27-18)7-8-20(29-32)30-9-11-31(12-10-30)36(4,34)35/h5-8,13-14H,9-12H2,1-4H3,(H,28,33)
InChIKeyXWFVSFMYXVHZDT-UHFFFAOYSA-N
XLogP3.48
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide (CID 57407283) is 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide is CC(C)(C)C(=O)Nc1cc(-c2cn3nc(N4CCN(S(C)(=O)=O)CC4)ccc3n2)ccc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XWFVSFMYXVHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-22(2,3)21(33)28-17-13-15(5-6-16(17)23(24,25)26)18-14-32-19(27-18)7-8-20(29-32)30-9-11-31(12-10-30)36(4,34)35/h5-8,13-14H,9-12H2,1-4H3,(H,28,33).
What are the key properties of 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide?
2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 524.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[6-(4-methylsulfonylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 57407283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).