2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

C19H13F3N4OS2 — CID 1035931

IUPAC2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C19H13F3N4OS2/c1-11-4-2-6-16(24-11)26-17(27)10-29-18-12(9-23)13(19(20,21)22)8-14(25-18)15-5-3-7-28-15/h2-8H,10H2,1H3,(H,24,26,27)
InChIKeyPGJDRBDQAMJEIZ-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.13
Rot. Bonds5

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 1035931) has the molecular formula C19H13F3N4OS2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID1035931
Molecular FormulaC19H13F3N4OS2
Molecular Weight434.47 g/mol
Exact Mass434.05
IUPAC Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C19H13F3N4OS2/c1-11-4-2-6-16(24-11)26-17(27)10-29-18-12(9-23)13(19(20,21)22)8-14(25-18)15-5-3-7-28-15/h2-8H,10H2,1H3,(H,24,26,27)
InChIKeyPGJDRBDQAMJEIZ-UHFFFAOYSA-N
XLogP5.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (CID 1035931) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1.
What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is PGJDRBDQAMJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS2/c1-11-4-2-6-16(24-11)26-17(27)10-29-18-12(9-23)13(19(20,21)22)8-14(25-18)15-5-3-7-28-15/h2-8H,10H2,1H3,(H,24,26,27).
What are the key properties of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 434.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1035931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).