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

C22H19F3N4O2S — CID 87376458

IUPAC5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCO)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)17-11-16(13-27-18(17)12-26)28-19(31)21(8-2-9-21)29(20(28)32)15-6-4-14(5-7-15)3-1-10-30/h4-7,11,13,30H,1-3,8-10H2
InChIKeyLEYKIQJIXOIUTD-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.96
Rot. Bonds5

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

5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 87376458) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID87376458
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCO)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)17-11-16(13-27-18(17)12-26)28-19(31)21(8-2-9-21)29(20(28)32)15-6-4-14(5-7-15)3-1-10-30/h4-7,11,13,30H,1-3,8-10H2
InChIKeyLEYKIQJIXOIUTD-UHFFFAOYSA-N
XLogP3.96
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Related Compounds

CID 86683483
CID 86683483
CID 130229379
CID 130229379
CID 130230029
CID 130230029
CID 126537438
CID 126537438
CID 24872559
CID 24872559
CID 51002510
CID 51002510
CID 51030937
CID 51030937
CID 53371513
CID 53371513
CID 53372298
CID 53372298
CID 53372695
CID 53372695
CID 53372697
CID 53372697
CID 53373083
CID 53373083

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 87376458) is 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCO)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is LEYKIQJIXOIUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)17-11-16(13-27-18(17)12-26)28-19(31)21(8-2-9-21)29(20(28)32)15-6-4-14(5-7-15)3-1-10-30/h4-7,11,13,30H,1-3,8-10H2.
What are the key properties of 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 460.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(3-hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 87376458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).