6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C14H10F3N3OS — CID 8004238

IUPAC6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C14H10F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)13(20-8)22-7-12(21)11-3-2-4-19-11/h2-5,19H,7H2,1H3
InChIKeyFCJGCAMQGRHWRG-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.58
Rot. Bonds4

About 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 8004238) has the molecular formula C14H10F3N3OS and a molecular weight of 325.32 g/mol. Its IUPAC name is 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID8004238
Molecular FormulaC14H10F3N3OS
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C14H10F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)13(20-8)22-7-12(21)11-3-2-4-19-11/h2-5,19H,7H2,1H3
InChIKeyFCJGCAMQGRHWRG-UHFFFAOYSA-N
XLogP3.58
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 2427005
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 2573509
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082
2-({2-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 8895203
(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 71508567
2-((2-Methylbenzyl)thio)-1-(1h-pyrrol-2-yl)ethan-1-one
CID 4790548
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 42952328
N-[3-cyano-4-ethyl-5-(trifluoromethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide
CID 73334994
N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide
CID 73335081
5-(2-methylthiazol-4-yl)-N-(3,3,3-trifluoropropyl)picolinamide
CID 73504591

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 8004238) is 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc[nH]2)n1.
What is the InChIKey of 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FCJGCAMQGRHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3OS/c1-8-5-10(14(15,16)17)9(6-18)13(20-8)22-7-12(21)11-3-2-4-19-11/h2-5,19H,7H2,1H3.
What are the key properties of 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 325.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 8004238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).