2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C17H14F3N3O2S — CID 1210925

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(F)c2F)c1C#N
InChIInChI=1S/C17H14F3N3O2S/c1-9-5-10(7-25-2)11(6-21)17(22-9)26-8-14(24)23-13-4-3-12(18)15(19)16(13)20/h3-5H,7-8H2,1-2H3,(H,23,24)
InChIKeyOAKUVDPAEMDMSE-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.56
Rot. Bonds6

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 1210925) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID1210925
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(F)c2F)c1C#N
InChIInChI=1S/C17H14F3N3O2S/c1-9-5-10(7-25-2)11(6-21)17(22-9)26-8-14(24)23-13-4-3-12(18)15(19)16(13)20/h3-5H,7-8H2,1-2H3,(H,23,24)
InChIKeyOAKUVDPAEMDMSE-UHFFFAOYSA-N
XLogP3.56
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 1210925) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is COCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(F)c2F)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is OAKUVDPAEMDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-9-5-10(7-25-2)11(6-21)17(22-9)26-8-14(24)23-13-4-3-12(18)15(19)16(13)20/h3-5H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 381.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 1210925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).