3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C25H23F4N3O5S — CID 167197628

IUPAC3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2CCC2)c1F
InChIInChI=1S/C25H23F4N3O5S/c1-13-19(23(33)30-15-8-5-9-16(12-15)38(3,34)35)24(32-31-22(13)25(27,28)29)37-18-11-10-17(14-6-4-7-14)20(26)21(18)36-2/h5,8-12,14H,4,6-7H2,1-3H3,(H,30,33)
InChIKeyGPEOPAHMBKTXRS-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.67
Rot. Bonds7

About 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167197628) has the molecular formula C25H23F4N3O5S and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167197628
Molecular FormulaC25H23F4N3O5S
Molecular Weight553.53 g/mol
Exact Mass553.13
IUPAC Name3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCOc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2CCC2)c1F
InChIInChI=1S/C25H23F4N3O5S/c1-13-19(23(33)30-15-8-5-9-16(12-15)38(3,34)35)24(32-31-22(13)25(27,28)29)37-18-11-10-17(14-6-4-7-14)20(26)21(18)36-2/h5,8-12,14H,4,6-7H2,1-3H3,(H,30,33)
InChIKeyGPEOPAHMBKTXRS-UHFFFAOYSA-N
XLogP5.67
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199023
3-(4-cyclopropyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198403
3-[(6-cyclobutyl-2-methoxy-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197586
3-[3-fluoro-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197631
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199015
3-(5-cyclobutyl-4-fluoropyrimidin-2-yl)oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197825
3-[3-fluoro-2,6-dimethyl-4-[1-(trifluoromethyl)cyclobutyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198704
3-[3-fluoro-2-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197660
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197564
3-[[4-fluoro-5-(1-hydroxycyclobutyl)-3-methoxy-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198059

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167197628) is 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is COc1c(Oc2nnc(C(F)(F)F)c(C)c2C(=O)Nc2cccc(S(C)(=O)=O)c2)ccc(C2CCC2)c1F.
What is the InChIKey of 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is GPEOPAHMBKTXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O5S/c1-13-19(23(33)30-15-8-5-9-16(12-15)38(3,34)35)24(32-31-22(13)25(27,28)29)37-18-11-10-17(14-6-4-7-14)20(26)21(18)36-2/h5,8-12,14H,4,6-7H2,1-3H3,(H,30,33).
What are the key properties of 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167197628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).