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

C17H13BrFN3O2S — CID 167473620

IUPACN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](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)/t10-/m1/s1
InChIKeyWWDDUOVTJGGMPG-SNVBAGLBSA-N
MW422.28 g/mol
LogP3.69
Rot. Bonds4

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

N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 167473620) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID167473620
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC NameN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](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)/t10-/m1/s1
InChIKeyWWDDUOVTJGGMPG-SNVBAGLBSA-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

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Related Compounds

4-[(5-Bromo-2-thienyl)methylene]-3-methyl-1-phenyl-1H-pyrazol-5-one
CID 6269547
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-2-ylmethyl)pyridazin-1-yl]acetamide
CID 71699060
N-(4-Bromo-phenyl)-2-(6-oxo-3-thiophen-2-yl-6H-pyridazin-1-yl)-acetamide
CID 6499066
(E)-3-(5-bromothiophen-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9439327
N-(3,4-difluorophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 7659576
N-(2-fluorophenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854453
N-(3,4-difluorophenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854456
(4E)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 6534728
2-[5-Amino-6-oxo-3-(thiophen-2-YL)pyridazin-1-YL]-N-(2-fluorophenyl)acetamide
CID 16676473
2-[5-Amino-6-oxo-3-(thiophen-2-YL)pyridazin-1-YL]-N-(4-fluorophenyl)acetamide
CID 16676474
N-(3-fluorophenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854491
N-(3-fluorophenyl)-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 51100644

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 167473620) is N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)n1)c1ccc(Br)s1.
What is the InChIKey of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is WWDDUOVTJGGMPG-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[(1R)-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-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).