5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H16F3N5OS — CID 87375563

IUPAC5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccn4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C24H16F3N5OS/c25-24(26,27)18-12-17(14-30-20(18)13-28)31-21(33)23(9-3-10-23)32(22(31)34)16-7-5-15(6-8-16)19-4-1-2-11-29-19/h1-2,4-8,11-12,14H,3,9-10H2
InChIKeyFEINGVBQGSPBEL-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.09
Rot. Bonds3

About 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 87375563) has the molecular formula C24H16F3N5OS and a molecular weight of 479.49 g/mol. Its IUPAC name is 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID87375563
Molecular FormulaC24H16F3N5OS
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccn4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C24H16F3N5OS/c25-24(26,27)18-12-17(14-30-20(18)13-28)31-21(33)23(9-3-10-23)32(22(31)34)16-7-5-15(6-8-16)19-4-1-2-11-29-19/h1-2,4-8,11-12,14H,3,9-10H2
InChIKeyFEINGVBQGSPBEL-UHFFFAOYSA-N
XLogP5.09
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 87375563) is 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccn4)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is FEINGVBQGSPBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5OS/c25-24(26,27)18-12-17(14-30-20(18)13-28)31-21(33)23(9-3-10-23)32(22(31)34)16-7-5-15(6-8-16)19-4-1-2-11-29-19/h1-2,4-8,11-12,14H,3,9-10H2.
What are the key properties of 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 479.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 87375563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).