N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C17H13BrFN3O2S — CID 175582915

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1ccc(Br)s1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(14-7-8-15(18)25-14)20-17(24)12-6-9-16(23)22(21-12)13-5-3-2-4-11(13)19/h2-10H,1H3,(H,20,24)
InChIKeyWWDDUOVTJGGMPG-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.69
Rot. Bonds4

About N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 175582915) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID175582915
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1ccc(Br)s1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(14-7-8-15(18)25-14)20-17(24)12-6-9-16(23)22(21-12)13-5-3-2-4-11(13)19/h2-10H,1H3,(H,20,24)
InChIKeyWWDDUOVTJGGMPG-UHFFFAOYSA-N
XLogP3.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 175582915) is N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is WWDDUOVTJGGMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-10(14-7-8-15(18)25-14)20-17(24)12-6-9-16(23)22(21-12)13-5-3-2-4-11(13)19/h2-10H,1H3,(H,20,24).
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 422.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175582915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).