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

C27H26F4N6O2 — CID 56929379

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

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929379) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 56929379
• Molecular Formula: C27H26F4N6O2
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
• InChI: InChI=1S/C27H26F4N6O2/c1-15-11-16(3-7-19(15)26(38)35-17-4-5-17)22-14-33-25-21(32-10-9-27(29,30)31)13-24(36-37(22)25)34-18-6-8-23(39-2)20(28)12-18/h3,6-8,11-14,17,32H,4-5,9-10H2,1-2H3,(H,34,36)(H,35,38)
• InChIKey: LNQUOVAXPUZSOK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 92.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929379) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F.

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

The InChIKey is LNQUOVAXPUZSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2/c1-15-11-16(3-7-19(15)26(38)35-17-4-5-17)22-14-33-25-21(32-10-9-27(29,30)31)13-24(36-37(22)25)34-18-6-8-23(39-2)20(28)12-18/h3,6-8,11-14,17,32H,4-5,9-10H2,1-2H3,(H,34,36)(H,35,38).

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

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 542.54 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).