2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol

C32H30FN7O3S — CID 58046369

About 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol

2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol (PubChem CID 58046369) has the molecular formula C32H30FN7O3S and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol
• PubChem CID: 58046369
• Molecular Formula: C32H30FN7O3S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.21
• IUPAC Name: 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol
• SMILES: Cc1cc(N2CCN(CCO)CC2)nn2c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)c(-c3ccc(F)cc3)nc12
• InChI: InChI=1S/C32H30FN7O3S/c1-22-21-28(38-17-15-37(16-18-38)19-20-41)36-40-30(29(35-31(22)40)23-7-9-24(33)10-8-23)26-11-13-34-32-27(26)12-14-39(32)44(42,43)25-5-3-2-4-6-25/h2-14,21,41H,15-20H2,1H3
• InChIKey: OAHPUPBZICTTBP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 108.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol (CID 58046369) is 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol is Cc1cc(N2CCN(CCO)CC2)nn2c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)c(-c3ccc(F)cc3)nc12.

What is the InChIKey of 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol?

The InChIKey is OAHPUPBZICTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3S/c1-22-21-28(38-17-15-37(16-18-38)19-20-41)36-40-30(29(35-31(22)40)23-7-9-24(33)10-8-23)26-11-13-34-32-27(26)12-14-39(32)44(42,43)25-5-3-2-4-6-25/h2-14,21,41H,15-20H2,1H3.

What are the key properties of 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol?

2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol has a molecular weight of 611.70 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).