3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

C21H19FN4O3S — CID 42138442

IUPAC3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccccc1CNC(=O)CSc1ccc(NC(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C21H19FN4O3S/c1-29-17-8-3-2-5-15(17)12-23-19(27)13-30-20-10-9-18(25-26-20)24-21(28)14-6-4-7-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyAYSOYWFFPHMDHO-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.29
Rot. Bonds8

About 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42138442) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42138442
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccccc1CNC(=O)CSc1ccc(NC(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C21H19FN4O3S/c1-29-17-8-3-2-5-15(17)12-23-19(27)13-30-20-10-9-18(25-26-20)24-21(28)14-6-4-7-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyAYSOYWFFPHMDHO-UHFFFAOYSA-N
XLogP3.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 42138442) is 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is COc1ccccc1CNC(=O)CSc1ccc(NC(=O)c2cccc(F)c2)nn1.
What is the InChIKey of 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is AYSOYWFFPHMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-29-17-8-3-2-5-15(17)12-23-19(27)13-30-20-10-9-18(25-26-20)24-21(28)14-6-4-7-16(22)11-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42138442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).