5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C25H26F2N2O3S — CID 127053924

IUPAC5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)=O)cc2)cn1C(C)C
InChIInChI=1S/C25H26F2N2O3S/c1-15(2)29-14-21(25(31)28-13-17-8-10-20(11-9-17)33(4)32)23(30)22(16(29)3)18-6-5-7-19(12-18)24(26)27/h5-12,14-15,24H,13H2,1-4H3,(H,28,31)
InChIKeyUNSSKXXNCSACBO-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.01
Rot. Bonds7

About 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 127053924) has the molecular formula C25H26F2N2O3S and a molecular weight of 472.56 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID127053924
Molecular FormulaC25H26F2N2O3S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC Name5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)=O)cc2)cn1C(C)C
InChIInChI=1S/C25H26F2N2O3S/c1-15(2)29-14-21(25(31)28-13-17-8-10-20(11-9-17)33(4)32)23(30)22(16(29)3)18-6-5-7-19(12-18)24(26)27/h5-12,14-15,24H,13H2,1-4H3,(H,28,31)
InChIKeyUNSSKXXNCSACBO-UHFFFAOYSA-N
XLogP5.01
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296560
6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 144577039
5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053931
1-cyclopentyl-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxopyridine-3-carboxamide
CID 86711597
1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
CID 86711569
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
4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile
CID 122642875
1-[(2R)-2-(3-methylphenyl)propyl]-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]urea
CID 96562891
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
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 127053924) is 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)=O)cc2)cn1C(C)C.
What is the InChIKey of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is UNSSKXXNCSACBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3S/c1-15(2)29-14-21(25(31)28-13-17-8-10-20(11-9-17)33(4)32)23(30)22(16(29)3)18-6-5-7-19(12-18)24(26)27/h5-12,14-15,24H,13H2,1-4H3,(H,28,31).
What are the key properties of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 127053924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).