N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide

C21H21FN4O — CID 50778651

IUPACN-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(Nc2ccc(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)16-5-4-6-18(14-16)24-20-12-11-19(25-26-20)15-7-9-17(22)10-8-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyIZJDPZABRPZQPJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.56
Rot. Bonds7

About N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide

N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide (PubChem CID 50778651) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
PubChem CID50778651
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(Nc2ccc(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)16-5-4-6-18(14-16)24-20-12-11-19(25-26-20)15-7-9-17(22)10-8-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyIZJDPZABRPZQPJ-UHFFFAOYSA-N
XLogP4.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The IUPAC name of N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide (CID 50778651) is N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide is CCCCNC(=O)c1cccc(Nc2ccc(-c3ccc(F)cc3)nn2)c1.
What is the InChIKey of N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
The InChIKey is IZJDPZABRPZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-3-13-23-21(27)16-5-4-6-18(14-16)24-20-12-11-19(25-26-20)15-7-9-17(22)10-8-15/h4-12,14H,2-3,13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide?
N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide has a molecular weight of 364.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide is sourced from PubChem (CID 50778651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).