5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C26H26F4N6O3S — CID 123323872

About 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 123323872) has the molecular formula C26H26F4N6O3S and a molecular weight of 578.59 g/mol. Its IUPAC name is 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 123323872
• Molecular Formula: C26H26F4N6O3S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.17
• IUPAC Name: 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CC(=O)N1CCN(CCOc2ccc(N3CCCC(=O)N(c4cnc(C#N)c(C(F)(F)F)c4)C3=S)cc2F)CC1
• InChI: InChI=1S/C26H26F4N6O3S/c1-17(37)34-9-7-33(8-10-34)11-12-39-23-5-4-18(14-21(23)27)35-6-2-3-24(38)36(25(35)40)19-13-20(26(28,29)30)22(15-31)32-16-19/h4-5,13-14,16H,2-3,6-12H2,1H3
• InChIKey: MHOLSINKOSFJMD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 93.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 123323872) is 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CC(=O)N1CCN(CCOc2ccc(N3CCCC(=O)N(c4cnc(C#N)c(C(F)(F)F)c4)C3=S)cc2F)CC1.

What is the InChIKey of 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is MHOLSINKOSFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O3S/c1-17(37)34-9-7-33(8-10-34)11-12-39-23-5-4-18(14-21(23)27)35-6-2-3-24(38)36(25(35)40)19-13-20(26(28,29)30)22(15-31)32-16-19/h4-5,13-14,16H,2-3,6-12H2,1H3.

What are the key properties of 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 578.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 123323872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).