3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H23F4N5O3 — CID 151914821

About 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 151914821) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 151914821
• Molecular Formula: C26H23F4N5O3
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.17
• IUPAC Name: 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1c(C(N)=O)ccc(-c2cnc3c(NCC(O)C(F)(F)F)cc(Oc4cccc(F)c4)nn23)c1C1CC1
• InChI: InChI=1S/C26H23F4N5O3/c1-13-17(24(31)37)7-8-18(23(13)14-5-6-14)20-11-33-25-19(32-12-21(36)26(28,29)30)10-22(34-35(20)25)38-16-4-2-3-15(27)9-16/h2-4,7-11,14,21,32,36H,5-6,12H2,1H3,(H2,31,37)
• InChIKey: SVNVOPSLKFDDPP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 151914821) is 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1c(C(N)=O)ccc(-c2cnc3c(NCC(O)C(F)(F)F)cc(Oc4cccc(F)c4)nn23)c1C1CC1.

What is the InChIKey of 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is SVNVOPSLKFDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-13-17(24(31)37)7-8-18(23(13)14-5-6-14)20-11-33-25-19(32-12-21(36)26(28,29)30)10-22(34-35(20)25)38-16-4-2-3-15(27)9-16/h2-4,7-11,14,21,32,36H,5-6,12H2,1H3,(H2,31,37).

What are the key properties of 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 529.49 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[6-(3-fluorophenoxy)-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 151914821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).