3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C24H19F5N6O3S — CID 167199326

IUPAC3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C#N)CCC4)c(F)c3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C24H19F5N6O3S/c1-12-16(20(36)33-13-5-3-6-14(9-13)39(2,31)37)21(35-34-19(12)24(27,28)29)38-22-18(26)17(25)15(10-32-22)23(11-30)7-4-8-23/h3,5-6,9-10,31H,4,7-8H2,1-2H3,(H,33,36)
InChIKeyFPEPBOWKJUNRJN-UHFFFAOYSA-N
MW566.51 g/mol
LogP5.50
Rot. Bonds6

About 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199326) has the molecular formula C24H19F5N6O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167199326
Molecular FormulaC24H19F5N6O3S
Molecular Weight566.51 g/mol
Exact Mass566.12
IUPAC Name3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C#N)CCC4)c(F)c3F)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C24H19F5N6O3S/c1-12-16(20(36)33-13-5-3-6-14(9-13)39(2,31)37)21(35-34-19(12)24(27,28)29)38-22-18(26)17(25)15(10-32-22)23(11-30)7-4-8-23/h3,5-6,9-10,31H,4,7-8H2,1-2H3,(H,33,36)
InChIKeyFPEPBOWKJUNRJN-UHFFFAOYSA-N
XLogP5.50
TPSA141.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199326) is 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ncc(C4(C#N)CCC4)c(F)c3F)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is FPEPBOWKJUNRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6O3S/c1-12-16(20(36)33-13-5-3-6-14(9-13)39(2,31)37)21(35-34-19(12)24(27,28)29)38-22-18(26)17(25)15(10-32-22)23(11-30)7-4-8-23/h3,5-6,9-10,31H,4,7-8H2,1-2H3,(H,33,36).
What are the key properties of 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-cyanocyclobutyl)-3,4-difluoro-2-pyridinyl]oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).