5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C23H21F3N6OS — CID 86683470

IUPAC5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N6OS/c24-23(25,26)18-12-17(14-29-19(18)13-27)31-20(33)22(6-1-7-22)32(21(31)34)16-4-2-15(3-5-16)30-10-8-28-9-11-30/h2-5,12,14,28H,1,6-11H2
InChIKeyBTNDDYSVEMYGKR-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.44
Rot. Bonds3

About 5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 86683470) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID86683470
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N6OS/c24-23(25,26)18-12-17(14-29-19(18)13-27)31-20(33)22(6-1-7-22)32(21(31)34)16-4-2-15(3-5-16)30-10-8-28-9-11-30/h2-5,12,14,28H,1,6-11H2
InChIKeyBTNDDYSVEMYGKR-UHFFFAOYSA-N
XLogP3.44
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Apalutamide
CID 24872560
Apalutamide-d3
CID 86287624
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
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
5-[8-Oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130230029
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide
CID 86342609
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-(trideuteriomethyl)benzamide
CID 86342610
US11124494, Example 57
CID 142493556
US11124494, Example 56
CID 156153956
Apalutamide-d4
CID 86342611
N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-8-yl]butanamide
CID 162648740
ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate
CID 162665685

Frequently Asked Questions

What is the IUPAC name of 5-[8-oxo-5-(4-piperazin-1-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-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 86683470) is 5-[8-oxo-5-(4-piperazin-1-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-piperazin-1-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-piperazin-1-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(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is BTNDDYSVEMYGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c24-23(25,26)18-12-17(14-29-19(18)13-27)31-20(33)22(6-1-7-22)32(21(31)34)16-4-2-15(3-5-16)30-10-8-28-9-11-30/h2-5,12,14,28H,1,6-11H2.
What are the key properties of 5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 486.52 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-oxo-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 86683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).