2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

C27H29F2N3OS — CID 169123927

IUPAC2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccc(C)cc3)c2C)c1
InChIInChI=1S/C27H29F2N3OS/c1-18-8-10-20(11-9-18)23-17-30-25(32-14-5-12-27(28,29)13-15-32)24(19(23)2)26(33)31-21-6-4-7-22(16-21)34-3/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,31,33)
InChIKeySXOZLYNSXLEURI-UHFFFAOYSA-N
MW481.61 g/mol
LogP6.97
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (PubChem CID 169123927) has the molecular formula C27H29F2N3OS and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
PubChem CID169123927
Molecular FormulaC27H29F2N3OS
Molecular Weight481.61 g/mol
Exact Mass481.20
IUPAC Name2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccc(C)cc3)c2C)c1
InChIInChI=1S/C27H29F2N3OS/c1-18-8-10-20(11-9-18)23-17-30-25(32-14-5-12-27(28,29)13-15-32)24(19(23)2)26(33)31-21-6-4-7-22(16-21)34-3/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,31,33)
InChIKeySXOZLYNSXLEURI-UHFFFAOYSA-N
XLogP6.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
CID 176694721
2-(4,4-difluoroazepan-1-yl)-5-(1-ethylpyrazol-4-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124775
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane
CID 169124349
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
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
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
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-[[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
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (CID 169123927) is 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccc(C)cc3)c2C)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The InChIKey is SXOZLYNSXLEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3OS/c1-18-8-10-20(11-9-18)23-17-30-25(32-14-5-12-27(28,29)13-15-32)24(19(23)2)26(33)31-21-6-4-7-22(16-21)34-3/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,31,33).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide has a molecular weight of 481.61 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 169123927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).