3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H14ClF4N3O2S — CID 167198307

IUPAC3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Oc3ccc(Cl)cc3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H14ClF4N3O2S/c1-10-16(18(29)26-12-4-3-5-13(9-12)31-2)19(28-27-17(10)20(23,24)25)30-15-7-6-11(21)8-14(15)22/h3-9H,1-2H3,(H,26,29)
InChIKeyNXRGJLUTXBABCT-UHFFFAOYSA-N
MW471.86 g/mol
LogP6.36
Rot. Bonds5

About 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198307) has the molecular formula C20H14ClF4N3O2S and a molecular weight of 471.86 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198307
Molecular FormulaC20H14ClF4N3O2S
Molecular Weight471.86 g/mol
Exact Mass471.04
IUPAC Name3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Oc3ccc(Cl)cc3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H14ClF4N3O2S/c1-10-16(18(29)26-12-4-3-5-13(9-12)31-2)19(28-27-17(10)20(23,24)25)30-15-7-6-11(21)8-14(15)22/h3-9H,1-2H3,(H,26,29)
InChIKeyNXRGJLUTXBABCT-UHFFFAOYSA-N
XLogP6.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198003
N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198910
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611
3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694674

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198307) is 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is CSc1cccc(NC(=O)c2c(Oc3ccc(Cl)cc3F)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is NXRGJLUTXBABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2S/c1-10-16(18(29)26-12-4-3-5-13(9-12)31-2)19(28-27-17(10)20(23,24)25)30-15-7-6-11(21)8-14(15)22/h3-9H,1-2H3,(H,26,29).
What are the key properties of 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 471.86 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).