(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine

C22H17ClN4O2 — CID 71295145

IUPAC(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine
SMILESN[C@H](COc1ccc2ncc(-c3cc4cc(Cl)ccc4o3)n2n1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-16-6-7-19-15(10-16)11-20(29-19)18-12-25-21-8-9-22(26-27(18)21)28-13-17(24)14-4-2-1-3-5-14/h1-12,17H,13,24H2/t17-/m1/s1
InChIKeyNSQSAXGFNPZJMA-QGZVFWFLSA-N
MW404.86 g/mol
LogP4.87
Rot. Bonds5

About (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine

(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine (PubChem CID 71295145) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine
PubChem CID71295145
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine
SMILESN[C@H](COc1ccc2ncc(-c3cc4cc(Cl)ccc4o3)n2n1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-16-6-7-19-15(10-16)11-20(29-19)18-12-25-21-8-9-22(26-27(18)21)28-13-17(24)14-4-2-1-3-5-14/h1-12,17H,13,24H2/t17-/m1/s1
InChIKeyNSQSAXGFNPZJMA-QGZVFWFLSA-N
XLogP4.87
TPSA78.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine?
The IUPAC name of (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine (CID 71295145) is (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine.
What is the SMILES notation for (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine?
The canonical SMILES for (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine is N[C@H](COc1ccc2ncc(-c3cc4cc(Cl)ccc4o3)n2n1)c1ccccc1.
What is the InChIKey of (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine?
The InChIKey is NSQSAXGFNPZJMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-16-6-7-19-15(10-16)11-20(29-19)18-12-25-21-8-9-22(26-27(18)21)28-13-17(24)14-4-2-1-3-5-14/h1-12,17H,13,24H2/t17-/m1/s1.
What are the key properties of (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine?
(1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine has a molecular weight of 404.86 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-(5-chloro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine is sourced from PubChem (CID 71295145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).