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

C24H16F4N6O2S — CID 123712684

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

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide (PubChem CID 123712684) has the molecular formula C24H16F4N6O2S and a molecular weight of 528.49 g/mol. Its IUPAC name is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide
• PubChem CID: 123712684
• Molecular Formula: C24H16F4N6O2S
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.10
• IUPAC Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)Nc4cccnc4)c(F)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H16F4N6O2S/c25-19-10-15(5-6-17(19)22(36)32-14-3-1-7-30-12-14)33-8-2-4-21(35)34(23(33)37)16-9-18(24(26,27)28)20(11-29)31-13-16/h1,3,5-7,9-10,12-13H,2,4,8H2,(H,32,36)
• InChIKey: QAIANPWPBLBHMU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.68
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 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide?

The IUPAC name of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide (CID 123712684) is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide.

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

The canonical SMILES for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide is N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)Nc4cccnc4)c(F)c3)C2=S)cc1C(F)(F)F.

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

The InChIKey is QAIANPWPBLBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O2S/c25-19-10-15(5-6-17(19)22(36)32-14-3-1-7-30-12-14)33-8-2-4-21(35)34(23(33)37)16-9-18(24(26,27)28)20(11-29)31-13-16/h1,3,5-7,9-10,12-13H,2,4,8H2,(H,32,36).

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

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide has a molecular weight of 528.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 123712684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).