4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

C20H19FN4O3S — CID 42173959

IUPAC4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1ccco1
InChIInChI=1S/C20H19FN4O3S/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27)
InChIKeySUSIORJNILEDLY-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.65
Rot. Bonds9

About 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42173959) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42173959
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1ccco1
InChIInChI=1S/C20H19FN4O3S/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27)
InChIKeySUSIORJNILEDLY-UHFFFAOYSA-N
XLogP3.65
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (CID 42173959) is 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is O=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1ccco1.
What is the InChIKey of 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is SUSIORJNILEDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27).
What are the key properties of 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-(furan-2-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42173959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).