3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H14F7N3O3S — CID 167198003

IUPAC3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C21H14F7N3O3S/c1-10-16(18(32)29-11-4-3-5-13(8-11)35-2)19(31-30-17(10)20(23,24)25)33-15-7-6-12(9-14(15)22)34-21(26,27)28/h3-9H,1-2H3,(H,29,32)
InChIKeyMTFIHJIILNRMSV-UHFFFAOYSA-N
MW521.41 g/mol
LogP6.61
Rot. Bonds6

About 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198003) has the molecular formula C21H14F7N3O3S and a molecular weight of 521.41 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198003
Molecular FormulaC21H14F7N3O3S
Molecular Weight521.41 g/mol
Exact Mass521.06
IUPAC Name3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C21H14F7N3O3S/c1-10-16(18(32)29-11-4-3-5-13(8-11)35-2)19(31-30-17(10)20(23,24)25)33-15-7-6-12(9-14(15)22)34-21(26,27)28/h3-9H,1-2H3,(H,29,32)
InChIKeyMTFIHJIILNRMSV-UHFFFAOYSA-N
XLogP6.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198910
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694674
5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198499
4-[[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370757
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
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-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198003) is 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is CSc1cccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3F)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is MTFIHJIILNRMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N3O3S/c1-10-16(18(32)29-11-4-3-5-13(8-11)35-2)19(31-30-17(10)20(23,24)25)33-15-7-6-12(9-14(15)22)34-21(26,27)28/h3-9H,1-2H3,(H,29,32).
What are the key properties of 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 521.41 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).