N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

C18H15BrFN3O2S — CID 121076806

IUPACN-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(Br)cc1F)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H15BrFN3O2S/c1-18(2,17(25)21-13-6-5-11(19)10-12(13)20)23-16(24)8-7-14(22-23)15-4-3-9-26-15/h3-10H,1-2H3,(H,21,25)
InChIKeyYRPLBEBJKLMLOU-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.25
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076806) has the molecular formula C18H15BrFN3O2S and a molecular weight of 436.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076806
Molecular FormulaC18H15BrFN3O2S
Molecular Weight436.31 g/mol
Exact Mass435.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1ccc(Br)cc1F)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H15BrFN3O2S/c1-18(2,17(25)21-13-6-5-11(19)10-12(13)20)23-16(24)8-7-14(22-23)15-4-3-9-26-15/h3-10H,1-2H3,(H,21,25)
InChIKeyYRPLBEBJKLMLOU-UHFFFAOYSA-N
XLogP4.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076806) is N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is CC(C)(C(=O)Nc1ccc(Br)cc1F)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is YRPLBEBJKLMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2S/c1-18(2,17(25)21-13-6-5-11(19)10-12(13)20)23-16(24)8-7-14(22-23)15-4-3-9-26-15/h3-10H,1-2H3,(H,21,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 436.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).