3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane

C22H28F3N5O2S — CID 169124795

IUPAC3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
SMILESC.[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C21H24F3N5O2S.CH4/c1-13-16(19(30)26-14-4-3-5-15(12-14)32(2,25)31)18(28-27-17(13)21(22,23)24)29-10-8-20(6-7-20)9-11-29;/h3-5,12,25H,6-11H2,1-2H3,(H,26,30);1H4
InChIKeyXRRPCFSMVQRICO-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.11
Rot. Bonds4

About 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane

3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane (PubChem CID 169124795) has the molecular formula C22H28F3N5O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane.

Molecular Properties

Compound Name3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
PubChem CID169124795
Molecular FormulaC22H28F3N5O2S
Molecular Weight483.56 g/mol
Exact Mass483.19
IUPAC Name3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
SMILESC.[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C21H24F3N5O2S.CH4/c1-13-16(19(30)26-14-4-3-5-15(12-14)32(2,25)31)18(28-27-17(13)21(22,23)24)29-10-8-20(6-7-20)9-11-29;/h3-5,12,25H,6-11H2,1-2H3,(H,26,30);1H4
InChIKeyXRRPCFSMVQRICO-UHFFFAOYSA-N
XLogP5.11
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
3-[4-fluoro-6-(1-methylcyclopropyl)pyridazin-3-yl]oxy-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198094
3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
CID 176694240
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(3-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198971
5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124466
5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-3-[3-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazin-2-yl]oxy-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198763
3-[2,3-difluoro-6-methyl-4-[1-(trifluoromethyl)cyclopropyl]phenoxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197781
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122

Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane?
The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane (CID 169124795) is 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane.
What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane?
The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane is C.[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane?
The InChIKey is XRRPCFSMVQRICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S.CH4/c1-13-16(19(30)26-14-4-3-5-15(12-14)32(2,25)31)18(28-27-17(13)21(22,23)24)29-10-8-20(6-7-20)9-11-29;/h3-5,12,25H,6-11H2,1-2H3,(H,26,30);1H4.
What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane?
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane has a molecular weight of 483.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane is sourced from PubChem (CID 169124795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).