N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide

C26H23F3N4O2S2 — CID 17285213

About N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide

N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 17285213) has the molecular formula C26H23F3N4O2S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
• PubChem CID: 17285213
• Molecular Formula: C26H23F3N4O2S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CSCc2cccc(F)c2)cc1CSc1nc(C(F)F)cc(C)c1C#N
• InChI: InChI=1S/C26H23F3N4O2S2/c1-16-8-22(25(28)29)32-26(21(16)11-30)37-14-19-9-17(6-7-23(19)35-2)12-31-33-24(34)15-36-13-18-4-3-5-20(27)10-18/h3-10,12,25H,13-15H2,1-2H3,(H,33,34)/b31-12+
• InChIKey: YZPHJNGWZQXCRI-KLPHOBTLSA-N
• XLogP: 6.02
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide (CID 17285213) is N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide is COc1ccc(/C=N/NC(=O)CSCc2cccc(F)c2)cc1CSc1nc(C(F)F)cc(C)c1C#N.

What is the InChIKey of N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide?

The InChIKey is YZPHJNGWZQXCRI-KLPHOBTLSA-N. The full InChI is InChI=1S/C26H23F3N4O2S2/c1-16-8-22(25(28)29)32-26(21(16)11-30)37-14-19-9-17(6-7-23(19)35-2)12-31-33-24(34)15-36-13-18-4-3-5-20(27)10-18/h3-10,12,25H,13-15H2,1-2H3,(H,33,34)/b31-12+.

What are the key properties of N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide?

N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 544.62 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 17285213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).