3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H29F3N6O2 — CID 66693370

About 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66693370) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66693370
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(C)c(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(N)=O)c(C)c4C4CC4)n3n2)c1
• InChI: InChI=1S/C28H29F3N6O2/c1-15-4-7-18(39-3)12-21(15)35-24-13-22(33-11-10-28(29,30)31)27-34-14-23(37(27)36-24)20-9-8-19(26(32)38)16(2)25(20)17-5-6-17/h4,7-9,12-14,17,33H,5-6,10-11H2,1-3H3,(H2,32,38)(H,35,36)
• InChIKey: ZNJPEHWGBYVINR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 106.57 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	538.57
LogP ≤ 5	6.11
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 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66693370) is 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(C)c(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(N)=O)c(C)c4C4CC4)n3n2)c1.

What is the InChIKey of 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is ZNJPEHWGBYVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-15-4-7-18(39-3)12-21(15)35-24-13-22(33-11-10-28(29,30)31)27-34-14-23(37(27)36-24)20-9-8-19(26(32)38)16(2)25(20)17-5-6-17/h4,7-9,12-14,17,33H,5-6,10-11H2,1-3H3,(H2,32,38)(H,35,36).

What are the key properties of 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 538.57 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66693370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).