3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid

C21H20FN5O2 — CID 166784412

About 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid

3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 166784412) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid
• PubChem CID: 166784412
• Molecular Formula: C21H20FN5O2
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.16
• IUPAC Name: 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid
• SMILES: O=C(O)N1CC=C(c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)C1
• InChI: InChI=1S/C21H20FN5O2/c22-16-4-1-3-14(11-16)17-5-2-9-26(17)20-7-6-19-23-12-18(27(19)24-20)15-8-10-25(13-15)21(28)29/h1,3-4,6-8,11-12,17H,2,5,9-10,13H2,(H,28,29)
• InChIKey: AKEMZSQMKVTAOM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid?

The IUPAC name of 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid (CID 166784412) is 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid.

What is the SMILES notation for 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid?

The canonical SMILES for 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid is O=C(O)N1CC=C(c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)C1.

What is the InChIKey of 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid?

The InChIKey is AKEMZSQMKVTAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-16-4-1-3-14(11-16)17-5-2-9-26(17)20-7-6-19-23-12-18(27(19)24-20)15-8-10-25(13-15)21(28)29/h1,3-4,6-8,11-12,17H,2,5,9-10,13H2,(H,28,29).

What are the key properties of 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid?

3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 166784412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).