3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H27F3N4OS — CID 176694674

IUPAC3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCCCCN(CC)c1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H27F3N4OS/c1-5-7-8-12-28(6-2)19-17(14(3)18(26-27-19)21(22,23)24)20(29)25-15-10-9-11-16(13-15)30-4/h9-11,13H,5-8,12H2,1-4H3,(H,25,29)
InChIKeyHXXKMKPSLWLQHX-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.79
Rot. Bonds9

About 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 176694674) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID176694674
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC Name3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCCCCN(CC)c1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H27F3N4OS/c1-5-7-8-12-28(6-2)19-17(14(3)18(26-27-19)21(22,23)24)20(29)25-15-10-9-11-16(13-15)30-4/h9-11,13H,5-8,12H2,1-4H3,(H,25,29)
InChIKeyHXXKMKPSLWLQHX-UHFFFAOYSA-N
XLogP5.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198003
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
CID 47334614
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176693926
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481
2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176694433
3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694574
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 176694674) is 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is CCCCCN(CC)c1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(SC)c1.
What is the InChIKey of 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is HXXKMKPSLWLQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c1-5-7-8-12-28(6-2)19-17(14(3)18(26-27-19)21(22,23)24)20(29)25-15-10-9-11-16(13-15)30-4/h9-11,13H,5-8,12H2,1-4H3,(H,25,29).
What are the key properties of 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 176694674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).