2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide

C13H12F3N3OS — CID 658164

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1
InChIInChI=1S/C13H12F3N3OS/c1-7-4-10(13(14,15)16)9(5-17)12(18-7)21-6-11(20)19-8-2-3-8/h4,8H,2-3,6H2,1H3,(H,19,20)
InChIKeyHGVSQFGLYVSKKO-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.65
Rot. Bonds4

About 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 658164) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide
PubChem CID658164
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1
InChIInChI=1S/C13H12F3N3OS/c1-7-4-10(13(14,15)16)9(5-17)12(18-7)21-6-11(20)19-8-2-3-8/h4,8H,2-3,6H2,1H3,(H,19,20)
InChIKeyHGVSQFGLYVSKKO-UHFFFAOYSA-N
XLogP2.65
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide (CID 658164) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is HGVSQFGLYVSKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-7-4-10(13(14,15)16)9(5-17)12(18-7)21-6-11(20)19-8-2-3-8/h4,8H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 315.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 658164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).