5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile

C21H14ClF3N2O3 — CID 167474357

IUPAC5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c(=O)n(C)c2-c2c(F)cc(F)cc2F)cc(OC)c1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-27-20(18-14(24)7-12(23)8-15(18)25)13(4-11(9-26)21(27)28)10-5-16(29-2)19(22)17(6-10)30-3/h4-8H,1-3H3
InChIKeyZCBOTSCPQROSCO-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.68
Rot. Bonds4

About 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile

5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile (PubChem CID 167474357) has the molecular formula C21H14ClF3N2O3 and a molecular weight of 434.80 g/mol. Its IUPAC name is 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile
PubChem CID167474357
Molecular FormulaC21H14ClF3N2O3
Molecular Weight434.80 g/mol
Exact Mass434.06
IUPAC Name5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c(=O)n(C)c2-c2c(F)cc(F)cc2F)cc(OC)c1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-27-20(18-14(24)7-12(23)8-15(18)25)13(4-11(9-26)21(27)28)10-5-16(29-2)19(22)17(6-10)30-3/h4-8H,1-3H3
InChIKeyZCBOTSCPQROSCO-UHFFFAOYSA-N
XLogP4.68
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-(4-chloro-3,5-dimethoxyphenyl)-4-(2-chloro-4-fluorophenyl)-1-methylpyridin-2-one
CID 170562351
4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 129130555
5-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-6-(4-ethynyl-2,6-difluorophenyl)pyridin-2-one
CID 142452780
5-(3-fluoro-4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 82118011
6-(3,4-dimethoxyphenyl)-2-methyl-3-oxopyridazine-4-carbonitrile
CID 82444439
2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile
CID 170434327
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
5-(5-chloro-2-hydroxybenzoyl)-1-(2-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 2367263
4-[5-(4-aminopiperidin-1-yl)-2-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 118614550
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile
CID 142452779
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
CID 118614678

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile (CID 167474357) is 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile is COc1cc(-c2cc(C#N)c(=O)n(C)c2-c2c(F)cc(F)cc2F)cc(OC)c1Cl.
What is the InChIKey of 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile?
The InChIKey is ZCBOTSCPQROSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3/c1-27-20(18-14(24)7-12(23)8-15(18)25)13(4-11(9-26)21(27)28)10-5-16(29-2)19(22)17(6-10)30-3/h4-8H,1-3H3.
What are the key properties of 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile?
5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile has a molecular weight of 434.80 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-6-(2,4,6-trifluorophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).