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

C24H17F4N5O3S — CID 123655387

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

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 123655387) has the molecular formula C24H17F4N5O3S and a molecular weight of 531.49 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-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 123655387
• Molecular Formula: C24H17F4N5O3S
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.10
• IUPAC Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)NCc4ccco4)c(F)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H17F4N5O3S/c25-19-10-14(5-6-17(19)22(35)31-13-16-3-2-8-36-16)32-7-1-4-21(34)33(23(32)37)15-9-18(24(26,27)28)20(11-29)30-12-15/h2-3,5-6,8-10,12H,1,4,7,13H2,(H,31,35)
• InChIKey: WOBLDHGJKYJUMD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.55
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-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (CID 123655387) is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide.

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-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide is N#Cc1ncc(N2C(=O)CCCN(c3ccc(C(=O)NCc4ccco4)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-(furan-2-ylmethyl)benzamide?

The InChIKey is WOBLDHGJKYJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3S/c25-19-10-14(5-6-17(19)22(35)31-13-16-3-2-8-36-16)32-7-1-4-21(34)33(23(32)37)15-9-18(24(26,27)28)20(11-29)30-12-15/h2-3,5-6,8-10,12H,1,4,7,13H2,(H,31,35).

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-(furan-2-ylmethyl)benzamide?

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 531.49 g/mol, XLogP of 4.55, 5 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-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 123655387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).