N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C27H27F3N6O — CID 56929380

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

N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 56929380) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 56929380
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: Cc1cccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
• InChI: InChI=1S/C27H27F3N6O/c1-16-4-3-5-20(12-16)33-24-14-22(31-11-10-27(28,29)30)25-32-15-23(36(25)35-24)18-6-9-21(17(2)13-18)26(37)34-19-7-8-19/h3-6,9,12-15,19,31H,7-8,10-11H2,1-2H3,(H,33,35)(H,34,37)
• InChIKey: YXCQVWFWOHCQKN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	6.01
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-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 56929380) is N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

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

The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.

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

The InChIKey is YXCQVWFWOHCQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-16-4-3-5-20(12-16)33-24-14-22(31-11-10-27(28,29)30)25-32-15-23(36(25)35-24)18-6-9-21(17(2)13-18)26(37)34-19-7-8-19/h3-6,9,12-15,19,31H,7-8,10-11H2,1-2H3,(H,33,35)(H,34,37).

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

N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 508.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 56929380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).