N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C31H30F3N5O3 — CID 168952967

About N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 168952967) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 168952967
• Molecular Formula: C31H30F3N5O3
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CCCCCCCC(=O)NO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C31H30F3N5O3/c1-21-11-12-24(18-23(21)14-16-26-20-35-28-9-7-17-36-39(26)28)30(41)37-25-15-13-22(27(19-25)31(32,33)34)8-5-3-2-4-6-10-29(40)38-42/h7,9,11-13,15,17-20,42H,2-6,8,10H2,1H3,(H,37,41)(H,38,40)
• InChIKey: CSCLFQBLBFGFNV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 168952967) is N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CCCCCCCC(=O)NO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is CSCLFQBLBFGFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-21-11-12-24(18-23(21)14-16-26-20-35-28-9-7-17-36-39(26)28)30(41)37-25-15-13-22(27(19-25)31(32,33)34)8-5-3-2-4-6-10-29(40)38-42/h7,9,11-13,15,17-20,42H,2-6,8,10H2,1H3,(H,37,41)(H,38,40).

What are the key properties of N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 577.61 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 168952967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).