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

C26H23F5N6O — CID 66692170

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

N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66692170) has the molecular formula C26H23F5N6O and a molecular weight of 530.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66692170
• Molecular Formula: C26H23F5N6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.19
• IUPAC Name: N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccc(F)c(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C26H23F5N6O/c1-14-10-15(2-6-18(14)25(38)35-16-3-4-16)22-13-33-24-21(32-9-8-26(29,30)31)12-23(36-37(22)24)34-17-5-7-19(27)20(28)11-17/h2,5-7,10-13,16,32H,3-4,8-9H2,1H3,(H,34,36)(H,35,38)
• InChIKey: AMKKYTQGYPLNJO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66692170) is N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccc(F)c(F)c4)nn23)ccc1C(=O)NC1CC1.

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

The InChIKey is AMKKYTQGYPLNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O/c1-14-10-15(2-6-18(14)25(38)35-16-3-4-16)22-13-33-24-21(32-9-8-26(29,30)31)12-23(36-37(22)24)34-17-5-7-19(27)20(28)11-17/h2,5-7,10-13,16,32H,3-4,8-9H2,1H3,(H,34,36)(H,35,38).

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

N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 530.50 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).