N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H27F4N5O2 — CID 66691163

About N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691163) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66691163
• Molecular Formula: C28H27F4N5O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(F)cc(Oc2cc(NCCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
• InChI: InChI=1S/C28H27F4N5O2/c1-16-10-19(29)13-21(11-16)39-25-14-23(33-9-3-8-28(30,31)32)26-34-15-24(37(26)36-25)18-4-7-22(17(2)12-18)27(38)35-20-5-6-20/h4,7,10-15,20,33H,3,5-6,8-9H2,1-2H3,(H,35,38)
• InChIKey: XCHLKOYBBLFTME-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691163) is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(F)cc(Oc2cc(NCCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.

What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is XCHLKOYBBLFTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-16-10-19(29)13-21(11-16)39-25-14-23(33-9-3-8-28(30,31)32)26-34-15-24(37(26)36-25)18-4-7-22(17(2)12-18)27(38)35-20-5-6-20/h4,7,10-15,20,33H,3,5-6,8-9H2,1-2H3,(H,35,38).

What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 541.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-8-(4,4,4-trifluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).