3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H22F5N5O2S — CID 169124719

IUPAC3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H22F5N5O2S/c1-12-15(18(31)27-13-5-3-6-14(11-13)33(2,26)32)17(29-28-16(12)20(23,24)25)30-9-4-7-19(21,22)8-10-30/h3,5-6,11,26H,4,7-10H2,1-2H3,(H,27,31)/t33-/m0/s1
InChIKeyWDJXKMPFZRCPLA-XIFFEERXSA-N
MW491.49 g/mol
LogP4.72
Rot. Bonds4

About 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 169124719) has the molecular formula C20H22F5N5O2S and a molecular weight of 491.49 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID169124719
Molecular FormulaC20H22F5N5O2S
Molecular Weight491.49 g/mol
Exact Mass491.14
IUPAC Name3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H22F5N5O2S/c1-12-15(18(31)27-13-5-3-6-14(11-13)33(2,26)32)17(29-28-16(12)20(23,24)25)30-9-4-7-19(21,22)8-10-30/h3,5-6,11,26H,4,7-10H2,1-2H3,(H,27,31)/t33-/m0/s1
InChIKeyWDJXKMPFZRCPLA-XIFFEERXSA-N
XLogP4.72
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
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
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 169124695
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169125019
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
CID 176694240
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 169124719) is 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is [H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nnc(C(F)(F)F)c2C)c1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is WDJXKMPFZRCPLA-XIFFEERXSA-N. The full InChI is InChI=1S/C20H22F5N5O2S/c1-12-15(18(31)27-13-5-3-6-14(11-13)33(2,26)32)17(29-28-16(12)20(23,24)25)30-9-4-7-19(21,22)8-10-30/h3,5-6,11,26H,4,7-10H2,1-2H3,(H,27,31)/t33-/m0/s1.
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 169124719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).