3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide

C19H14ClF3N4O3S — CID 170650031

IUPAC3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)F)nnc2Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H14ClF3N4O3S/c1-31(24,29)12-4-2-3-11(8-12)25-18(28)13-9-15(17(22)23)26-27-19(13)30-16-6-5-10(21)7-14(16)20/h2-9,17,24H,1H3,(H,25,28)
InChIKeyPBGTYZUDVKYWNJ-UHFFFAOYSA-N
MW470.86 g/mol
LogP5.29
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide

3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide (PubChem CID 170650031) has the molecular formula C19H14ClF3N4O3S and a molecular weight of 470.86 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
PubChem CID170650031
Molecular FormulaC19H14ClF3N4O3S
Molecular Weight470.86 g/mol
Exact Mass470.04
IUPAC Name3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)F)nnc2Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H14ClF3N4O3S/c1-31(24,29)12-4-2-3-11(8-12)25-18(28)13-9-15(17(22)23)26-27-19(13)30-16-6-5-10(21)7-14(16)20/h2-9,17,24H,1H3,(H,25,28)
InChIKeyPBGTYZUDVKYWNJ-UHFFFAOYSA-N
XLogP5.29
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.86
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide (CID 170650031) is 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)F)nnc2Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is PBGTYZUDVKYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3S/c1-31(24,29)12-4-2-3-11(8-12)25-18(28)13-9-15(17(22)23)26-27-19(13)30-16-6-5-10(21)7-14(16)20/h2-9,17,24H,1H3,(H,25,28).
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?
3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 470.86 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-6-(difluoromethyl)-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 170650031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).