4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid

C24H21F3N6O3S — CID 87376089

IUPAC4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCN(C(=O)O)CC4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N6O3S/c25-24(26,27)18-12-17(14-29-19(18)13-28)32-20(34)23(6-1-7-23)33(21(32)37)16-4-2-15(3-5-16)30-8-10-31(11-9-30)22(35)36/h2-5,12,14H,1,6-11H2,(H,35,36)
InChIKeyKKKMIUBFXLXTKZ-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.83
Rot. Bonds3

About 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87376089) has the molecular formula C24H21F3N6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID87376089
Molecular FormulaC24H21F3N6O3S
Molecular Weight530.53 g/mol
Exact Mass530.13
IUPAC Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCN(C(=O)O)CC4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N6O3S/c25-24(26,27)18-12-17(14-29-19(18)13-28)32-20(34)23(6-1-7-23)33(21(32)37)16-4-2-15(3-5-16)30-8-10-31(11-9-30)22(35)36/h2-5,12,14H,1,6-11H2,(H,35,36)
InChIKeyKKKMIUBFXLXTKZ-UHFFFAOYSA-N
XLogP3.83
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid (CID 87376089) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCN(C(=O)O)CC4)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is KKKMIUBFXLXTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-12-17(14-29-19(18)13-28)32-20(34)23(6-1-7-23)33(21(32)37)16-4-2-15(3-5-16)30-8-10-31(11-9-30)22(35)36/h2-5,12,14H,1,6-11H2,(H,35,36).
What are the key properties of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid?
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 530.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).