2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C23H26F3N3OS — CID 176693926

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nc(C)c(C(F)(F)F)c2C)c1
InChIInChI=1S/C23H26F3N3OS/c1-14-18(21(30)28-16-5-4-6-17(13-16)31-3)20(27-15(2)19(14)23(24,25)26)29-11-9-22(7-8-22)10-12-29/h4-6,13H,7-12H2,1-3H3,(H,28,30)
InChIKeyYQFUAKYCTKDGMC-UHFFFAOYSA-N
MW449.54 g/mol
LogP6.07
Rot. Bonds4

About 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176693926) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176693926
Molecular FormulaC23H26F3N3OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nc(C)c(C(F)(F)F)c2C)c1
InChIInChI=1S/C23H26F3N3OS/c1-14-18(21(30)28-16-5-4-6-17(13-16)31-3)20(27-15(2)19(14)23(24,25)26)29-11-9-22(7-8-22)10-12-29/h4-6,13H,7-12H2,1-3H3,(H,28,30)
InChIKeyYQFUAKYCTKDGMC-UHFFFAOYSA-N
XLogP6.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-5,6-dimethyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide;ethane
CID 176693975
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)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide
CID 155781222
5-chloro-4,6-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-2-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 176694679
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)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176694485
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide
CID 155781040

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 176693926) is 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2c(N3CCC4(CC3)CC4)nc(C)c(C(F)(F)F)c2C)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is YQFUAKYCTKDGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-14-18(21(30)28-16-5-4-6-17(13-16)31-3)20(27-15(2)19(14)23(24,25)26)29-11-9-22(7-8-22)10-12-29/h4-6,13H,7-12H2,1-3H3,(H,28,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176693926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).