2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

C17H16F3N3O2S — CID 1086432

IUPAC2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H16F3N3O2S/c1-3-23(4-2)15(24)10-26-16-11(9-21)12(17(18,19)20)8-13(22-16)14-6-5-7-25-14/h5-8H,3-4,10H2,1-2H3
InChIKeyILECOIDDBKYPMO-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.19
Rot. Bonds6

About 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (PubChem CID 1086432) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
PubChem CID1086432
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H16F3N3O2S/c1-3-23(4-2)15(24)10-26-16-11(9-21)12(17(18,19)20)8-13(22-16)14-6-5-7-25-14/h5-8H,3-4,10H2,1-2H3
InChIKeyILECOIDDBKYPMO-UHFFFAOYSA-N
XLogP4.19
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (CID 1086432) is 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is ILECOIDDBKYPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-3-23(4-2)15(24)10-26-16-11(9-21)12(17(18,19)20)8-13(22-16)14-6-5-7-25-14/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 383.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1086432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).