5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C18H12F3N5O2S — CID 130229379

IUPAC5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(=O)[nH]c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O2S/c19-18(20,21)12-6-11(9-23-13(12)7-22)25-15(28)17(4-1-5-17)26(16(25)29)10-2-3-14(27)24-8-10/h2-3,6,8-9H,1,4-5H2,(H,24,27)
InChIKeyBQVQKLJAAGDPIU-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.72
Rot. Bonds2

About 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130229379) has the molecular formula C18H12F3N5O2S and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130229379
Molecular FormulaC18H12F3N5O2S
Molecular Weight419.39 g/mol
Exact Mass419.07
IUPAC Name5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(=O)[nH]c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O2S/c19-18(20,21)12-6-11(9-23-13(12)7-22)25-15(28)17(4-1-5-17)26(16(25)29)10-2-3-14(27)24-8-10/h2-3,6,8-9H,1,4-5H2,(H,24,27)
InChIKeyBQVQKLJAAGDPIU-UHFFFAOYSA-N
XLogP2.72
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130229379) is 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-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-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(=O)[nH]c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is BQVQKLJAAGDPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2S/c19-18(20,21)12-6-11(9-23-13(12)7-22)25-15(28)17(4-1-5-17)26(16(25)29)10-2-3-14(27)24-8-10/h2-3,6,8-9H,1,4-5H2,(H,24,27).
What are the key properties of 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 419.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130229379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).