N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C24H23F4N7O3 — CID 86301587

About N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86301587) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 86301587
• Molecular Formula: C24H23F4N7O3
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OC2CCNC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22FN7O.C2HF3O2/c1-2-14-8-15(10-17(9-14)31-16-5-7-24-11-16)28-22-26-12-18(23)21(29-22)19-13-25-20-4-3-6-27-30(19)20;3-2(4,5)1(6)7/h3-4,6,8-10,12-13,16,24H,2,5,7,11H2,1H3,(H,26,28,29);(H,6,7)
• InChIKey: ZDLQGLMVCDKMAH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 86301587) is N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OC2CCNC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZDLQGLMVCDKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O.C2HF3O2/c1-2-14-8-15(10-17(9-14)31-16-5-7-24-11-16)28-22-26-12-18(23)21(29-22)19-13-25-20-4-3-6-27-30(19)20;3-2(4,5)1(6)7/h3-4,6,8-10,12-13,16,24H,2,5,7,11H2,1H3,(H,26,28,29);(H,6,7).

What are the key properties of N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 533.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86301587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).