2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

C21H17F4N3O2 — CID 25249770

IUPAC2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1ccc(C)c(-c2ccc(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)n2)c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-5-11(2)13(8-10)16-6-7-17(29)28(27-16)12(3)21(30)26-20-18(24)14(22)9-15(23)19(20)25/h4-9,12H,1-3H3,(H,26,30)
InChIKeyJAIWNSXHLOLRTC-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.28
Rot. Bonds4

About 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (PubChem CID 25249770) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
PubChem CID25249770
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1ccc(C)c(-c2ccc(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)n2)c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-5-11(2)13(8-10)16-6-7-17(29)28(27-16)12(3)21(30)26-20-18(24)14(22)9-15(23)19(20)25/h4-9,12H,1-3H3,(H,26,30)
InChIKeyJAIWNSXHLOLRTC-UHFFFAOYSA-N
XLogP4.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 40640805
(2R)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 28623322
(2S)-N-(2,5-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 28623167
N-(2,6-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 25249782
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
(2S)-N-(2,6-difluorophenyl)-2-(3-methyl-6-oxopyridazin-1-yl)propanamide
CID 95118846
methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7672051
2-(4-chloro-5-methylpyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19533585
(2S)-N-(2-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735308
(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 27245360
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7672092

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (CID 25249770) is 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide is Cc1ccc(C)c(-c2ccc(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)n2)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The InChIKey is JAIWNSXHLOLRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-10-4-5-11(2)13(8-10)16-6-7-17(29)28(27-16)12(3)21(30)26-20-18(24)14(22)9-15(23)19(20)25/h4-9,12H,1-3H3,(H,26,30).
What are the key properties of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide has a molecular weight of 419.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide is sourced from PubChem (CID 25249770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).