[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C25H23N5O3 — CID 122585653

About [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 122585653) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
• PubChem CID: 122585653
• Molecular Formula: C25H23N5O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
• SMILES: O=C(c1ccc[nH]1)N1CCC[C@H]1CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
• InChI: InChI=1S/C25H23N5O3/c31-25(19-7-3-12-26-19)29-13-4-6-18(29)11-14-32-24-10-9-23-27-16-20(30(23)28-24)22-15-17-5-1-2-8-21(17)33-22/h1-3,5,7-10,12,15-16,18,26H,4,6,11,13-14H2/t18-/m0/s1
• InChIKey: BTYAYHKABANZOD-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 88.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The IUPAC name of [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 122585653) is [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

What is the SMILES notation for [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The canonical SMILES for [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCC[C@H]1CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1.

What is the InChIKey of [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The InChIKey is BTYAYHKABANZOD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-25(19-7-3-12-26-19)29-13-4-6-18(29)11-14-32-24-10-9-23-27-16-20(30(23)28-24)22-15-17-5-1-2-8-21(17)33-22/h1-3,5,7-10,12,15-16,18,26H,4,6,11,13-14H2/t18-/m0/s1.

What are the key properties of [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?

[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 441.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 122585653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).