1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H22F3N3O4S — CID 127053905

IUPAC1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H22F3N3O4S/c1-4-29-13-19(22(31)28-11-17-8-9-18(12-27-17)34(3,32)33)21(30)20(14(29)2)15-6-5-7-16(10-15)23(24,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,28,31)
InChIKeyPCNMTDLGMISDBR-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.59
Rot. Bonds6

About 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 127053905) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID127053905
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H22F3N3O4S/c1-4-29-13-19(22(31)28-11-17-8-9-18(12-27-17)34(3,32)33)21(30)20(14(29)2)15-6-5-7-16(10-15)23(24,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,28,31)
InChIKeyPCNMTDLGMISDBR-UHFFFAOYSA-N
XLogP3.59
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 75731913
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
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
N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296560
3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
CID 144577023
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
1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 144577015
1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 154376499
5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053931
6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 144577039
methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162565845

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 127053905) is 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PCNMTDLGMISDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-4-29-13-19(22(31)28-11-17-8-9-18(12-27-17)34(3,32)33)21(30)20(14(29)2)15-6-5-7-16(10-15)23(24,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,28,31).
What are the key properties of 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 127053905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).