1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H24F3N3O3S — CID 144577015

IUPAC1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCCS(=O)c1cc(C#N)ccc1Cn1cc(C(=O)NC)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H24F3N3O3S/c1-4-10-36(35)22-11-17(13-30)8-9-19(22)14-32-15-21(25(34)31-3)24(33)23(16(32)2)18-6-5-7-20(12-18)26(27,28)29/h5-9,11-12,15H,4,10,14H2,1-3H3,(H,31,34)
InChIKeySZPVDIJHZZRJTI-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.64
Rot. Bonds7

About 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 144577015) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID144577015
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCCS(=O)c1cc(C#N)ccc1Cn1cc(C(=O)NC)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H24F3N3O3S/c1-4-10-36(35)22-11-17(13-30)8-9-19(22)14-32-15-21(25(34)31-3)24(33)23(16(32)2)18-6-5-7-20(12-18)26(27,28)29/h5-9,11-12,15H,4,10,14H2,1-3H3,(H,31,34)
InChIKeySZPVDIJHZZRJTI-UHFFFAOYSA-N
XLogP4.64
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73050887
3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
CID 144577023
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123685161
1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
CID 86711569
1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 127053905
N-[[5-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-1-hydroxypyridin-1-ium-2-yl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123655743
N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296560
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-3-fluorophenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123398999
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-1-(2-methylpyrazol-3-yl)-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73332357
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
CID 174930976
ethanamine;1-ethyl-4-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 158956664
1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 91157202

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 144577015) is 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCCS(=O)c1cc(C#N)ccc1Cn1cc(C(=O)NC)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is SZPVDIJHZZRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-4-10-36(35)22-11-17(13-30)8-9-19(22)14-32-15-21(25(34)31-3)24(33)23(16(32)2)18-6-5-7-20(12-18)26(27,28)29/h5-9,11-12,15H,4,10,14H2,1-3H3,(H,31,34).
What are the key properties of 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 144577015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).