6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide

C31H34F3N5O4 — CID 57406710

About 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide

6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide (PubChem CID 57406710) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide
• PubChem CID: 57406710
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide
• SMILES: Cc1ccc(-c2cn3nc(-c4cccc(OCCCCCC(=O)NO)c4C(F)(F)F)ccc3n2)cc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C31H34F3N5O4/c1-19-12-13-20(17-23(19)36-29(41)30(2,3)4)24-18-39-26(35-24)15-14-22(37-39)21-9-8-10-25(28(21)31(32,33)34)43-16-7-5-6-11-27(40)38-42/h8-10,12-15,17-18,42H,5-7,11,16H2,1-4H3,(H,36,41)(H,38,40)
• InChIKey: DAMZGFBCECZEFG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide?

The IUPAC name of 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide (CID 57406710) is 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide?

The canonical SMILES for 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide is Cc1ccc(-c2cn3nc(-c4cccc(OCCCCCC(=O)NO)c4C(F)(F)F)ccc3n2)cc1NC(=O)C(C)(C)C.

What is the InChIKey of 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide?

The InChIKey is DAMZGFBCECZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-19-12-13-20(17-23(19)36-29(41)30(2,3)4)24-18-39-26(35-24)15-14-22(37-39)21-9-8-10-25(28(21)31(32,33)34)43-16-7-5-6-11-27(40)38-42/h8-10,12-15,17-18,42H,5-7,11,16H2,1-4H3,(H,36,41)(H,38,40).

What are the key properties of 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide?

6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide has a molecular weight of 597.64 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 57406710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).