3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C24H20F5N3O4S — CID 167199023

IUPAC3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C3CCC3)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C24H20F5N3O4S/c1-12-18(22(33)30-14-7-4-8-15(11-14)37(2,34)35)23(32-31-21(12)24(27,28)29)36-17-10-9-16(13-5-3-6-13)19(25)20(17)26/h4,7-11,13H,3,5-6H2,1-2H3,(H,30,33)
InChIKeySZHAQDIJWBECHE-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.80
Rot. Bonds6

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

3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199023) has the molecular formula C24H20F5N3O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167199023
Molecular FormulaC24H20F5N3O4S
Molecular Weight541.50 g/mol
Exact Mass541.11
IUPAC Name3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(C3CCC3)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C24H20F5N3O4S/c1-12-18(22(33)30-14-7-4-8-15(11-14)37(2,34)35)23(32-31-21(12)24(27,28)29)36-17-10-9-16(13-5-3-6-13)19(25)20(17)26/h4,7-11,13H,3,5-6H2,1-2H3,(H,30,33)
InChIKeySZHAQDIJWBECHE-UHFFFAOYSA-N
XLogP5.80
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyclopropyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198403
3-(4-cyclobutyl-3-fluoro-2-methoxyphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197628
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-[(6-cyclobutyl-2-methoxy-3-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197586
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
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-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197660
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-4-(1-fluorocyclobutyl)-2-methoxyphenoxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197631
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199221

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199023) is 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ccc(C3CCC3)c(F)c2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is SZHAQDIJWBECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O4S/c1-12-18(22(33)30-14-7-4-8-15(11-14)37(2,34)35)23(32-31-21(12)24(27,28)29)36-17-10-9-16(13-5-3-6-13)19(25)20(17)26/h4,7-11,13H,3,5-6H2,1-2H3,(H,30,33).
What are the key properties of 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclobutyl-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).