3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide

C21H20FN3O4S — CID 167198830

IUPAC3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
SMILESCCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C21H20FN3O4S/c1-4-28-19-11-14(22)8-9-18(19)29-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)30(3)27/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyKEDNQEXPRKKKNT-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.10
Rot. Bonds7

About 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide

3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide (PubChem CID 167198830) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
PubChem CID167198830
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
SMILESCCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C21H20FN3O4S/c1-4-28-19-11-14(22)8-9-18(19)29-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)30(3)27/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyKEDNQEXPRKKKNT-UHFFFAOYSA-N
XLogP4.10
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide
CID 167198289
5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177358054
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
2-chloro-N-(3,4-diethoxyphenyl)-4-fluorobenzamide
CID 26212713
N-(2-ethoxy-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80711042
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
N-(3-ethoxyphenyl)-5-fluoro-2-hydroxybenzamide
CID 71459065
2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199025
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
2-(2-ethoxyanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337616
N-(3-acetylphenyl)-2-ethoxybenzamide
CID 773754
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide (CID 167198830) is 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide is CCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(S(C)=O)c1.
What is the InChIKey of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide?
The InChIKey is KEDNQEXPRKKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-4-28-19-11-14(22)8-9-18(19)29-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)30(3)27/h5-12H,4H2,1-3H3,(H,23,26).
What are the key properties of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide?
3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).