2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H18F3N3OS — CID 8895203

IUPAC2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1C
InChIInChI=1S/C19H18F3N3OS/c1-5-6-25-12(3)8-14(13(25)4)17(26)10-27-18-15(9-23)16(19(20,21)22)7-11(2)24-18/h5,7-8H,1,6,10H2,2-4H3
InChIKeyIPGXRMBCCLHZPM-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.86
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 8895203) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID8895203
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1C
InChIInChI=1S/C19H18F3N3OS/c1-5-6-25-12(3)8-14(13(25)4)17(26)10-27-18-15(9-23)16(19(20,21)22)7-11(2)24-18/h5,7-8H,1,6,10H2,2-4H3
InChIKeyIPGXRMBCCLHZPM-UHFFFAOYSA-N
XLogP4.86
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-{2-[5-Cyano-2-methyl-6-(methylthio)pyridin-3-yl]-2-oxoethyl}-2-methylpyridinium bromide
CID 15496775
6-Methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
CID 15496776
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile
CID 2200612
5-Ethyl-4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
CID 2306393
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
4,6-Dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 685878
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082
5-Acetyl-2-(butylthio)-6-methylnicotinonitrile
CID 2059122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 8895203) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is C=CCn1c(C)cc(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IPGXRMBCCLHZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-5-6-25-12(3)8-14(13(25)4)17(26)10-27-18-15(9-23)16(19(20,21)22)7-11(2)24-18/h5,7-8H,1,6,10H2,2-4H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 393.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 8895203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).