4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile

C23H16F3N5 — CID 44520777

About 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile

4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile (PubChem CID 44520777) has the molecular formula C23H16F3N5 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile
• PubChem CID: 44520777
• Molecular Formula: C23H16F3N5
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.14
• IUPAC Name: 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1F
• InChI: InChI=1S/C23H16F3N5/c24-16-5-6-18(25)17(11-16)20-2-1-9-30(20)23-8-7-22-28-13-21(31(22)29-23)14-3-4-15(12-27)19(26)10-14/h3-8,10-11,13,20H,1-2,9H2
• InChIKey: PCMIXOQEJJDJJI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 57.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile (CID 44520777) is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1F.

What is the InChIKey of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile?

The InChIKey is PCMIXOQEJJDJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5/c24-16-5-6-18(25)17(11-16)20-2-1-9-30(20)23-8-7-22-28-13-21(31(22)29-23)14-3-4-15(12-27)19(26)10-14/h3-8,10-11,13,20H,1-2,9H2.

What are the key properties of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile?

4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile has a molecular weight of 419.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 44520777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).