5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one

C22H20FN3O2 — CID 147353801

IUPAC5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one
SMILESCC(C)(CNc1ccc(-c2ccc3c(c2)CC(=O)O3)nn1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2/c1-22(2,16-4-6-17(23)7-5-16)13-24-20-10-8-18(25-26-20)14-3-9-19-15(11-14)12-21(27)28-19/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyDFXOKVSZWKGGCN-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.13
Rot. Bonds5

About 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one

5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one (PubChem CID 147353801) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one
PubChem CID147353801
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one
SMILESCC(C)(CNc1ccc(-c2ccc3c(c2)CC(=O)O3)nn1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2/c1-22(2,16-4-6-17(23)7-5-16)13-24-20-10-8-18(25-26-20)14-3-9-19-15(11-14)12-21(27)28-19/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyDFXOKVSZWKGGCN-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one?
The IUPAC name of 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one (CID 147353801) is 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one?
The canonical SMILES for 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one is CC(C)(CNc1ccc(-c2ccc3c(c2)CC(=O)O3)nn1)c1ccc(F)cc1.
What is the InChIKey of 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one?
The InChIKey is DFXOKVSZWKGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-22(2,16-4-6-17(23)7-5-16)13-24-20-10-8-18(25-26-20)14-3-9-19-15(11-14)12-21(27)28-19/h3-11H,12-13H2,1-2H3,(H,24,26).
What are the key properties of 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one?
5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one has a molecular weight of 377.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 147353801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).