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

C27H27F3N6O2 — CID 66692342

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

N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66692342) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66692342
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccccc4CO)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H27F3N6O2/c1-16-12-17(6-9-20(16)26(38)33-19-7-8-19)23-14-32-25-22(31-11-10-27(28,29)30)13-24(35-36(23)25)34-21-5-3-2-4-18(21)15-37/h2-6,9,12-14,19,31,37H,7-8,10-11,15H2,1H3,(H,33,38)(H,34,35)
• InChIKey: WJVSFGBFDBEZJV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 103.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66692342) is N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccccc4CO)nn23)ccc1C(=O)NC1CC1.

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

The InChIKey is WJVSFGBFDBEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16-12-17(6-9-20(16)26(38)33-19-7-8-19)23-14-32-25-22(31-11-10-27(28,29)30)13-24(35-36(23)25)34-21-5-3-2-4-18(21)15-37/h2-6,9,12-14,19,31,37H,7-8,10-11,15H2,1H3,(H,33,38)(H,34,35).

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

N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 524.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66692342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).