5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C21H14F3N5O3S — CID 162655655

About 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162655655) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 162655655
• Molecular Formula: C21H14F3N5O3S
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.08
• IUPAC Name: 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCCC3)N(c3cnc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-12(8-26-15(14)7-25)28-18(31)20(3-1-2-4-20)29(19(28)33)13-5-11-10-32-17(30)16(11)27-9-13/h5-6,8-9H,1-4,10H2
• InChIKey: MESUTEVCZGNHMM-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 99.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.49
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-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162655655) is 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCCC3)N(c3cnc4c(c3)COC4=O)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is MESUTEVCZGNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-12(8-26-15(14)7-25)28-18(31)20(3-1-2-4-20)29(19(28)33)13-5-11-10-32-17(30)16(11)27-9-13/h5-6,8-9H,1-4,10H2.

What are the key properties of 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 473.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).