(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide

C22H21FN4O3 — CID 27245360

IUPAC(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3F)n2)ccc1C
InChIInChI=1S/C22H21FN4O3/c1-13-8-9-16(12-20(13)24-15(3)28)18-10-11-21(29)27(26-18)14(2)22(30)25-19-7-5-4-6-17(19)23/h4-12,14H,1-3H3,(H,24,28)(H,25,30)/t14-/m0/s1
InChIKeyIUAIMZBNUZWRTB-AWEZNQCLSA-N
MW408.43 g/mol
LogP3.52
Rot. Bonds5

About (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide

(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 27245360) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID27245360
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3F)n2)ccc1C
InChIInChI=1S/C22H21FN4O3/c1-13-8-9-16(12-20(13)24-15(3)28)18-10-11-21(29)27(26-18)14(2)22(30)25-19-7-5-4-6-17(19)23/h4-12,14H,1-3H3,(H,24,28)(H,25,30)/t14-/m0/s1
InChIKeyIUAIMZBNUZWRTB-AWEZNQCLSA-N
XLogP3.52
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 27244507
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
N-[5-[1-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-6-oxopyridazin-3-yl]-2-methylphenyl]-2-methylpropanamide
CID 27260776
(2S)-N-(2-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735308
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propanamide
CID 121100989
(2R)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 27243865
(2R)-N-(4-methylphenyl)-2-[3-[4-methyl-3-(propanoylamino)phenyl]-6-oxopyridazin-1-yl]propanamide
CID 27262351
N-(3-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 50744781
N-(2,5-dimethylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101160
N-(2,6-dimethylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 50744778
(2R)-N-(2-chloro-6-methylphenyl)-2-[3-[4-methyl-3-(propanoylamino)phenyl]-6-oxopyridazin-1-yl]propanamide
CID 27261745
2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 27266322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide (CID 27245360) is (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide is CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3F)n2)ccc1C.
What is the InChIKey of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is IUAIMZBNUZWRTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-8-9-16(12-20(13)24-15(3)28)18-10-11-21(29)27(26-18)14(2)22(30)25-19-7-5-4-6-17(19)23/h4-12,14H,1-3H3,(H,24,28)(H,25,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide?
(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 408.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 27245360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).