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

C22H20F3N7O2S — CID 130228990

IUPAC5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3cnc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O2S/c23-22(24,25)16-8-13(10-28-17(16)9-26)31-18(33)21(4-1-5-21)32(20(31)35)14-11-29-19(30-12-14)34-15-2-6-27-7-3-15/h8,10-12,15,27H,1-7H2
InChIKeyQWTUBLVEMRHUOG-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.95
Rot. Bonds4

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

5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130228990) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130228990
Molecular FormulaC22H20F3N7O2S
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC Name5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3cnc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O2S/c23-22(24,25)16-8-13(10-28-17(16)9-26)31-18(33)21(4-1-5-21)32(20(31)35)14-11-29-19(30-12-14)34-15-2-6-27-7-3-15/h8,10-12,15,27H,1-7H2
InChIKeyQWTUBLVEMRHUOG-UHFFFAOYSA-N
XLogP2.95
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130228990) is 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-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-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3cnc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is QWTUBLVEMRHUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c23-22(24,25)16-8-13(10-28-17(16)9-26)31-18(33)21(4-1-5-21)32(20(31)35)14-11-29-19(30-12-14)34-15-2-6-27-7-3-15/h8,10-12,15,27H,1-7H2.
What are the key properties of 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 503.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-oxo-5-(2-piperidin-4-yloxypyrimidin-5-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130228990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).