5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C22H22F5N5O2S — CID 169124049

IUPAC5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(C#N)c2C)c1
InChIInChI=1S/C22H22F5N5O2S/c1-13-16(12-28)18(22(25,26)27)31-19(32-9-4-7-21(23,24)8-10-32)17(13)20(33)30-14-5-3-6-15(11-14)35(2,29)34/h3,5-6,11,29H,4,7-10H2,1-2H3,(H,30,33)/t35-/m1/s1
InChIKeyONJCJLBJQFJXMS-PGUFJCEWSA-N
MW515.51 g/mol
LogP5.19
Rot. Bonds4

About 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169124049) has the molecular formula C22H22F5N5O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169124049
Molecular FormulaC22H22F5N5O2S
Molecular Weight515.51 g/mol
Exact Mass515.14
IUPAC Name5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(C#N)c2C)c1
InChIInChI=1S/C22H22F5N5O2S/c1-13-16(12-28)18(22(25,26)27)31-19(32-9-4-7-21(23,24)8-10-32)17(13)20(33)30-14-5-3-6-15(11-14)35(2,29)34/h3,5-6,11,29H,4,7-10H2,1-2H3,(H,30,33)/t35-/m1/s1
InChIKeyONJCJLBJQFJXMS-PGUFJCEWSA-N
XLogP5.19
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.19
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
strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169123983
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
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-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
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
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 169123803

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 169124049) is 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(C#N)c2C)c1.
What is the InChIKey of 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ONJCJLBJQFJXMS-PGUFJCEWSA-N. The full InChI is InChI=1S/C22H22F5N5O2S/c1-13-16(12-28)18(22(25,26)27)31-19(32-9-4-7-21(23,24)8-10-32)17(13)20(33)30-14-5-3-6-15(11-14)35(2,29)34/h3,5-6,11,29H,4,7-10H2,1-2H3,(H,30,33)/t35-/m1/s1.
What are the key properties of 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).