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

C26H20F3N5O3S2 — CID 154230882

IUPAC4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(S(=O)(=O)CCc4ccncc4)cc3)C2=S)c1C(F)(F)F
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)22-20(16-30)32-14-8-21(22)33-23(35)25(10-1-11-25)34(24(33)38)18-2-4-19(5-3-18)39(36,37)15-9-17-6-12-31-13-7-17/h2-8,12-14H,1,9-11,15H2
InChIKeyUOGRKFPIBYSFFV-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.44
Rot. Bonds6

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

4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154230882) has the molecular formula C26H20F3N5O3S2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID154230882
Molecular FormulaC26H20F3N5O3S2
Molecular Weight571.61 g/mol
Exact Mass571.10
IUPAC Name4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(S(=O)(=O)CCc4ccncc4)cc3)C2=S)c1C(F)(F)F
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)22-20(16-30)32-14-8-21(22)33-23(35)25(10-1-11-25)34(24(33)38)18-2-4-19(5-3-18)39(36,37)15-9-17-6-12-31-13-7-17/h2-8,12-14H,1,9-11,15H2
InChIKeyUOGRKFPIBYSFFV-UHFFFAOYSA-N
XLogP4.44
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154230882) is 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(S(=O)(=O)CCc4ccncc4)cc3)C2=S)c1C(F)(F)F.
What is the InChIKey of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is UOGRKFPIBYSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S2/c27-26(28,29)22-20(16-30)32-14-8-21(22)33-23(35)25(10-1-11-25)34(24(33)38)18-2-4-19(5-3-18)39(36,37)15-9-17-6-12-31-13-7-17/h2-8,12-14H,1,9-11,15H2.
What are the key properties of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 571.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).