2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

C20H17FN4O3S — CID 42139052

IUPAC2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-28-14-8-6-13(7-9-14)22-18(26)12-29-19-11-10-17(24-25-19)23-20(27)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyWGXUXTPJARPJDH-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.61
Rot. Bonds7

About 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42139052) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42139052
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-28-14-8-6-13(7-9-14)22-18(26)12-29-19-11-10-17(24-25-19)23-20(27)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyWGXUXTPJARPJDH-UHFFFAOYSA-N
XLogP3.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 42139052) is 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is COc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)cc1.
What is the InChIKey of 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is WGXUXTPJARPJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-28-14-8-6-13(7-9-14)22-18(26)12-29-19-11-10-17(24-25-19)23-20(27)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).