4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide

About 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide

4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide (PubChem CID 66547345) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide.

Molecular Properties

Compound Name	4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide
PubChem CID	66547345
Molecular Formula	C25H24F3N5O2S
Molecular Weight	515.56 g/mol
Exact Mass	515.16
IUPAC Name	4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide
SMILES	CNC(=O)CCCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCCC3)cc1
InChI	InChI=1S/C25H24F3N5O2S/c1-30-21(34)6-4-5-16-7-9-17(10-8-16)33-23(36)32(22(35)24(33)11-2-3-12-24)18-13-19(25(26,27)28)20(14-29)31-15-18/h7-10,13,15H,2-6,11-12H2,1H3,(H,30,34)
InChIKey	BZVMZOWYSYXYBP-UHFFFAOYSA-N
XLogP	4.49
TPSA	89.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide?

The IUPAC name of 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide (CID 66547345) is 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide.

What is the SMILES notation for 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide?

The canonical SMILES for 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide is CNC(=O)CCCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCCC3)cc1.

What is the InChIKey of 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide?

The InChIKey is BZVMZOWYSYXYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-30-21(34)6-4-5-16-7-9-17(10-8-16)33-23(36)32(22(35)24(33)11-2-3-12-24)18-13-19(25(26,27)28)20(14-29)31-15-18/h7-10,13,15H,2-6,11-12H2,1H3,(H,30,34).

What are the key properties of 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide?

4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide has a molecular weight of 515.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide is sourced from PubChem (CID 66547345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).