1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one

C23H24N4O3 — CID 90368898

IUPAC1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C23H24N4O3/c1-2-23(28)26-12-5-7-17(26)11-13-29-22-10-9-21-24-15-18(27(21)25-22)20-14-16-6-3-4-8-19(16)30-20/h3-4,6,8-10,14-15,17H,2,5,7,11-13H2,1H3/t17-/m0/s1
InChIKeyUPJUSURZRFFPLN-KRWDZBQOSA-N
MW404.47 g/mol
LogP4.31
Rot. Bonds6

About 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 90368898) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one
PubChem CID90368898
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C23H24N4O3/c1-2-23(28)26-12-5-7-17(26)11-13-29-22-10-9-21-24-15-18(27(21)25-22)20-14-16-6-3-4-8-19(16)30-20/h3-4,6,8-10,14-15,17H,2,5,7,11-13H2,1H3/t17-/m0/s1
InChIKeyUPJUSURZRFFPLN-KRWDZBQOSA-N
XLogP4.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one (CID 90368898) is 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1.
What is the InChIKey of 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UPJUSURZRFFPLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-23(28)26-12-5-7-17(26)11-13-29-22-10-9-21-24-15-18(27(21)25-22)20-14-16-6-3-4-8-19(16)30-20/h3-4,6,8-10,14-15,17H,2,5,7,11-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 404.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90368898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).