5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide

C26H20F4N6O2S — CID 123346295

About 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide

5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 123346295) has the molecular formula C26H20F4N6O2S and a molecular weight of 556.55 g/mol. Its IUPAC name is 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
• PubChem CID: 123346295
• Molecular Formula: C26H20F4N6O2S
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.13
• IUPAC Name: 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(F)c(C(=O)NCCc4ccncc4)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C26H20F4N6O2S/c27-21-4-3-17(12-19(21)24(38)33-10-7-16-5-8-32-9-6-16)35-11-1-2-23(37)36(25(35)39)18-13-20(26(28,29)30)22(14-31)34-15-18/h3-6,8-9,12-13,15H,1-2,7,10-11H2,(H,33,38)
• InChIKey: HQMCYWFZHGDROP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The IUPAC name of 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide (CID 123346295) is 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide.

What is the SMILES notation for 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The canonical SMILES for 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide is N#Cc1ncc(N2C(=O)CCCN(c3ccc(F)c(C(=O)NCCc4ccncc4)c3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The InChIKey is HQMCYWFZHGDROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2S/c27-21-4-3-17(12-19(21)24(38)33-10-7-16-5-8-32-9-6-16)35-11-1-2-23(37)36(25(35)39)18-13-20(26(28,29)30)22(14-31)34-15-18/h3-6,8-9,12-13,15H,1-2,7,10-11H2,(H,33,38).

What are the key properties of 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 556.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 123346295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).