(3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide

C22H18F3N5OS — CID 139307897

About (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide

(3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide (PubChem CID 139307897) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide.

Molecular Properties

• Compound Name: (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide
• PubChem CID: 139307897
• Molecular Formula: C22H18F3N5OS
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.12
• IUPAC Name: (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide
• SMILES: C=C(/C=C(/CC(=O)Nc1ccc(-c2cnccn2)cn1)SC)c1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C22H18F3N5OS/c1-14(15-5-6-28-19(10-15)22(23,24)25)9-17(32-2)11-21(31)30-20-4-3-16(12-29-20)18-13-26-7-8-27-18/h3-10,12-13H,1,11H2,2H3,(H,29,30,31)/b17-9-
• InChIKey: CTSRPJFEQYIMBN-MFOYZWKCSA-N
• XLogP: 5.24
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide?

The IUPAC name of (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide (CID 139307897) is (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide.

What is the SMILES notation for (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide?

The canonical SMILES for (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide is C=C(/C=C(/CC(=O)Nc1ccc(-c2cnccn2)cn1)SC)c1ccnc(C(F)(F)F)c1.

What is the InChIKey of (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide?

The InChIKey is CTSRPJFEQYIMBN-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14(15-5-6-28-19(10-15)22(23,24)25)9-17(32-2)11-21(31)30-20-4-3-16(12-29-20)18-13-26-7-8-27-18/h3-10,12-13H,1,11H2,2H3,(H,29,30,31)/b17-9-.

What are the key properties of (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide?

(3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide has a molecular weight of 457.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-methylsulfanyl-N-(5-pyrazin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]hexa-3,5-dienamide is sourced from PubChem (CID 139307897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).