[2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

C26H29FN6O4 — CID 66684656

About [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

[2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 66684656) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 66684656
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
• InChI: InChI=1S/C26H29FN6O4/c1-17(34)37-16-25(35)31-12-9-20(10-13-31)29-26(36)22-15-28-23-7-8-24(30-33(22)23)32-11-3-6-21(32)18-4-2-5-19(27)14-18/h2,4-5,7-8,14-15,20-21H,3,6,9-13,16H2,1H3,(H,29,36)/t21-/m1/s1
• InChIKey: FEZCYZHZUTVFRE-OAQYLSRUSA-N
• XLogP: 2.49
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (CID 66684656) is [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1.

What is the InChIKey of [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?

The InChIKey is FEZCYZHZUTVFRE-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-17(34)37-16-25(35)31-12-9-20(10-13-31)29-26(36)22-15-28-23-7-8-24(30-33(22)23)32-11-3-6-21(32)18-4-2-5-19(27)14-18/h2,4-5,7-8,14-15,20-21H,3,6,9-13,16H2,1H3,(H,29,36)/t21-/m1/s1.

What are the key properties of [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?

[2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 508.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 66684656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).