N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide

C17H13BrFN3O2S — CID 55630714

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13BrFN3O2S/c1-21(10-13-6-8-15(18)25-13)17(24)14-7-9-16(23)22(20-14)12-4-2-11(19)3-5-12/h2-9H,10H2,1H3
InChIKeyPCKSTBMUYHZGJJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.47
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 55630714) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
PubChem CID55630714
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13BrFN3O2S/c1-21(10-13-6-8-15(18)25-13)17(24)14-7-9-16(23)22(20-14)12-4-2-11(19)3-5-12/h2-9H,10H2,1H3
InChIKeyPCKSTBMUYHZGJJ-UHFFFAOYSA-N
XLogP3.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55632306
N-[(4-bromophenyl)methyl]-N-methyl-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31883996
N-[3-(dimethylamino)propyl]-N-ethyl-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 100676394
N-cyclooctyl-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
CID 47089546
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyridine-2-carboxamide
CID 78792331
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55950631
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N,3-dimethylpyrazole-4-carboxamide
CID 55360982
N-methyl-N-[(2-methylphenyl)methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31899986
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 51292110
2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193091
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119505450
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide (CID 55630714) is N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide is CN(Cc1ccc(Br)s1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is PCKSTBMUYHZGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-21(10-13-6-8-15(18)25-13)17(24)14-7-9-16(23)22(20-14)12-4-2-11(19)3-5-12/h2-9H,10H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 422.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55630714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).