2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide

C23H23F2N3OS — CID 169264444

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H23F2N3OS/c1-30-18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29)
InChIKeyNTDYVAOVLKTOHD-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.83
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide (PubChem CID 169264444) has the molecular formula C23H23F2N3OS and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
PubChem CID169264444
Molecular FormulaC23H23F2N3OS
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H23F2N3OS/c1-30-18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29)
InChIKeyNTDYVAOVLKTOHD-UHFFFAOYSA-N
XLogP5.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
2-(6-azaspiro[2.5]octan-6-yl)-5,6-dimethyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide;ethane
CID 176693975
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
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)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
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)-5-[4-(difluoromethyl)phenyl]-4-methyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169124056
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
CID 169264086
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide (CID 169264444) is 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide is CSc1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide?
The InChIKey is NTDYVAOVLKTOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3OS/c1-30-18-8-4-7-17(15-18)26-22(29)19-14-16-6-2-3-9-20(16)27-21(19)28-12-5-10-23(24,25)11-13-28/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,26,29).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 5.83, 4 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)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).