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

C25H24F4N6O2S — CID 123209910

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

5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 123209910) has the molecular formula C25H24F4N6O2S and a molecular weight of 548.57 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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 123209910
• Molecular Formula: C25H24F4N6O2S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.16
• IUPAC Name: 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(F)c(C(=O)NCCN4CCCC4)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C25H24F4N6O2S/c26-20-6-5-16(12-18(20)23(37)31-7-11-33-8-1-2-9-33)34-10-3-4-22(36)35(24(34)38)17-13-19(25(27,28)29)21(14-30)32-15-17/h5-6,12-13,15H,1-4,7-11H2,(H,31,37)
• InChIKey: OZGZGWKUOUWUAK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	3.86
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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)benzamide (CID 123209910) is 5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)benzamide is N#Cc1ncc(N2C(=O)CCCN(c3ccc(F)c(C(=O)NCCN4CCCC4)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-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is OZGZGWKUOUWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O2S/c26-20-6-5-16(12-18(20)23(37)31-7-11-33-8-1-2-9-33)34-10-3-4-22(36)35(24(34)38)17-13-19(25(27,28)29)21(14-30)32-15-17/h5-6,12-13,15H,1-4,7-11H2,(H,31,37).

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-pyrrolidin-1-ylethyl)benzamide?

5-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 548.57 g/mol, XLogP of 3.86, 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-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 123209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).