5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile

C33H35FN8O2 — CID 58335511

About 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile

5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile (PubChem CID 58335511) has the molecular formula C33H35FN8O2 and a molecular weight of 594.70 g/mol. Its IUPAC name is 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile
• PubChem CID: 58335511
• Molecular Formula: C33H35FN8O2
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.29
• IUPAC Name: 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccc1N1CCN(CC(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C33H35FN8O2/c34-27-4-1-3-24(20-27)29-5-2-10-41(29)32-9-8-31-36-22-30(42(31)37-32)25-6-7-28(26(19-25)21-35)39-13-11-38(12-14-39)23-33(43)40-15-17-44-18-16-40/h1,3-4,6-9,19-20,22,29H,2,5,10-18,23H2
• InChIKey: OBQXQPACEFTXOI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile?

The IUPAC name of 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile (CID 58335511) is 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile.

What is the SMILES notation for 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile?

The canonical SMILES for 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile is N#Cc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccc1N1CCN(CC(=O)N2CCOCC2)CC1.

What is the InChIKey of 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile?

The InChIKey is OBQXQPACEFTXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O2/c34-27-4-1-3-24(20-27)29-5-2-10-41(29)32-9-8-31-36-22-30(42(31)37-32)25-6-7-28(26(19-25)21-35)39-13-11-38(12-14-39)23-33(43)40-15-17-44-18-16-40/h1,3-4,6-9,19-20,22,29H,2,5,10-18,23H2.

What are the key properties of 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile?

5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile has a molecular weight of 594.70 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 58335511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).