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

C20H18BrFN4O3S — CID 175583096

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2cccc(C(=O)N(C)C)c2F)n1)c1ccc(Br)s1
InChIInChI=1S/C20H18BrFN4O3S/c1-11(15-8-9-16(21)30-15)23-19(28)13-7-10-17(27)26(24-13)14-6-4-5-12(18(14)22)20(29)25(2)3/h4-11H,1-3H3,(H,23,28)
InChIKeyBIXMTTQDWAZMOW-UHFFFAOYSA-N
MW493.36 g/mol
LogP3.39
Rot. Bonds5

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

N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 175583096) has the molecular formula C20H18BrFN4O3S and a molecular weight of 493.36 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide
PubChem CID175583096
Molecular FormulaC20H18BrFN4O3S
Molecular Weight493.36 g/mol
Exact Mass492.03
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2cccc(C(=O)N(C)C)c2F)n1)c1ccc(Br)s1
InChIInChI=1S/C20H18BrFN4O3S/c1-11(15-8-9-16(21)30-15)23-19(28)13-7-10-17(27)26(24-13)14-6-4-5-12(18(14)22)20(29)25(2)3/h4-11H,1-3H3,(H,23,28)
InChIKeyBIXMTTQDWAZMOW-UHFFFAOYSA-N
XLogP3.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide (CID 175583096) is N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(-c2cccc(C(=O)N(C)C)c2F)n1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is BIXMTTQDWAZMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3S/c1-11(15-8-9-16(21)30-15)23-19(28)13-7-10-17(27)26(24-13)14-6-4-5-12(18(14)22)20(29)25(2)3/h4-11H,1-3H3,(H,23,28).
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide?
N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 493.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).