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

C26H27F3N4O2S — CID 169124168

IUPAC2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C26H27F3N4O2S/c1-17-22(18-6-3-7-19(27)14-18)16-31-24(33-12-5-10-26(28,29)11-13-33)23(17)25(34)32-20-8-4-9-21(15-20)36(2,30)35/h3-4,6-9,14-16,30H,5,10-13H2,1-2H3,(H,32,34)/t36-/m0/s1
InChIKeyXCVBBYPVBLSZOS-BHVANESWSA-N
MW516.59 g/mol
LogP6.11
Rot. Bonds5

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

2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 169124168) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
PubChem CID169124168
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C26H27F3N4O2S/c1-17-22(18-6-3-7-19(27)14-18)16-31-24(33-12-5-10-26(28,29)11-13-33)23(17)25(34)32-20-8-4-9-21(15-20)36(2,30)35/h3-4,6-9,14-16,30H,5,10-13H2,1-2H3,(H,32,34)/t36-/m0/s1
InChIKeyXCVBBYPVBLSZOS-BHVANESWSA-N
XLogP6.11
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169125019
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124866
2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 170206779
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(5-fluoro-2-pyridinyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124361
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887
2-(4,4-difluoroazepan-1-yl)-5-[4-(difluoromethyl)phenyl]-4-methyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169124056
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124775

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 169124168) is 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The InChIKey is XCVBBYPVBLSZOS-BHVANESWSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-17-22(18-6-3-7-19(27)14-18)16-31-24(33-12-5-10-26(28,29)11-13-33)23(17)25(34)32-20-8-4-9-21(15-20)36(2,30)35/h3-4,6-9,14-16,30H,5,10-13H2,1-2H3,(H,32,34)/t36-/m0/s1.
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169124168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).