2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide

C26H33F3N6O2S — CID 58796094

IUPAC2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide
SMILESCCN1C(=O)C(CCNc2cccc(CCN3CCCC3C(F)(F)F)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C26H33F3N6O2S/c1-2-35-23(16-19(17-31)24(36)33-12-10-30)38-21(25(35)37)8-11-32-20-6-3-5-18(15-20)9-14-34-13-4-7-22(34)26(27,28)29/h3,5-6,15,19,21-23,32H,2,4,7-9,11-14,16H2,1H3,(H,33,36)
InChIKeyQVYXPNNMPJGIDQ-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.52
Rot. Bonds12

About 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide

2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide (PubChem CID 58796094) has the molecular formula C26H33F3N6O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide
PubChem CID58796094
Molecular FormulaC26H33F3N6O2S
Molecular Weight550.65 g/mol
Exact Mass550.23
IUPAC Name2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide
SMILESCCN1C(=O)C(CCNc2cccc(CCN3CCCC3C(F)(F)F)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C26H33F3N6O2S/c1-2-35-23(16-19(17-31)24(36)33-12-10-30)38-21(25(35)37)8-11-32-20-6-3-5-18(15-20)9-14-34-13-4-7-22(34)26(27,28)29/h3,5-6,15,19,21-23,32H,2,4,7-9,11-14,16H2,1H3,(H,33,36)
InChIKeyQVYXPNNMPJGIDQ-UHFFFAOYSA-N
XLogP3.52
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide 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 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide?
The IUPAC name of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide (CID 58796094) is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide.
What is the SMILES notation for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide?
The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide is CCN1C(=O)C(CCNc2cccc(CCN3CCCC3C(F)(F)F)c2)SC1CC(C#N)C(=O)NCC#N.
What is the InChIKey of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide?
The InChIKey is QVYXPNNMPJGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2S/c1-2-35-23(16-19(17-31)24(36)33-12-10-30)38-21(25(35)37)8-11-32-20-6-3-5-18(15-20)9-14-34-13-4-7-22(34)26(27,28)29/h3,5-6,15,19,21-23,32H,2,4,7-9,11-14,16H2,1H3,(H,33,36).
What are the key properties of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide?
2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 550.65 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 58796094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).