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

C23H19F3N4O3S — CID 53372697

IUPAC4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic acid
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)17-11-16(13-28-18(17)12-27)29-20(33)22(9-2-10-22)30(21(29)34)15-7-5-14(6-8-15)3-1-4-19(31)32/h5-8,11,13H,1-4,9-10H2,(H,31,32)
InChIKeyKBWRKNQMMLRXOI-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.44
Rot. Bonds6

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

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic acid (PubChem CID 53372697) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 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]butanoic 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]butanoic acid
PubChem CID53372697
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic acid
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)17-11-16(13-28-18(17)12-27)29-20(33)22(9-2-10-22)30(21(29)34)15-7-5-14(6-8-15)3-1-4-19(31)32/h5-8,11,13H,1-4,9-10H2,(H,31,32)
InChIKeyKBWRKNQMMLRXOI-UHFFFAOYSA-N
XLogP4.44
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butanoic 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]butanoic acid (CID 53372697) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic 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]butanoic 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]butanoic acid is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)O)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]butanoic acid?
The InChIKey is KBWRKNQMMLRXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)17-11-16(13-28-18(17)12-27)29-20(33)22(9-2-10-22)30(21(29)34)15-7-5-14(6-8-15)3-1-4-19(31)32/h5-8,11,13H,1-4,9-10H2,(H,31,32).
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]butanoic acid?
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanoic acid has a molecular weight of 488.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]butanoic acid is sourced from PubChem (CID 53372697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).