4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

C31H44F3N7O4S — CID 58796526

IUPAC4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)C(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H44F3N7O4S/c1-5-41-25(16-20(18-35)26(42)38-19-31(32,33)34)46-24(28(41)44)10-11-36-21-8-9-22(23(17-21)39-29(45)30(2,3)4)27(43)37-12-15-40-13-6-7-14-40/h8-9,17,20,24-25,36H,5-7,10-16,19H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeySOLWQXBZZUZPOK-UHFFFAOYSA-N
MW667.80 g/mol
LogP3.80
Rot. Bonds14

About 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 58796526) has the molecular formula C31H44F3N7O4S and a molecular weight of 667.80 g/mol. Its IUPAC name is 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID58796526
Molecular FormulaC31H44F3N7O4S
Molecular Weight667.80 g/mol
Exact Mass667.31
IUPAC Name4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)C(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H44F3N7O4S/c1-5-41-25(16-20(18-35)26(42)38-19-31(32,33)34)46-24(28(41)44)10-11-36-21-8-9-22(23(17-21)39-29(45)30(2,3)4)27(43)37-12-15-40-13-6-7-14-40/h8-9,17,20,24-25,36H,5-7,10-16,19H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeySOLWQXBZZUZPOK-UHFFFAOYSA-N
XLogP3.80
TPSA146.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide 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-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 58796526) is 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is CCN1C(=O)C(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is SOLWQXBZZUZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N7O4S/c1-5-41-25(16-20(18-35)26(42)38-19-31(32,33)34)46-24(28(41)44)10-11-36-21-8-9-22(23(17-21)39-29(45)30(2,3)4)27(43)37-12-15-40-13-6-7-14-40/h8-9,17,20,24-25,36H,5-7,10-16,19H2,1-4H3,(H,37,43)(H,38,42)(H,39,45).
What are the key properties of 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 667.80 g/mol, XLogP of 3.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 58796526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).