4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

C31H36F3N7O4S — CID 89384306

IUPAC4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=C=C(C#N)C(=O)NCC(F)(F)F)sc(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O
InChIInChI=1S/C31H36F3N7O4S/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/h8-9,11,17,36H,5-7,12-15,19H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeyVBWZPZAMVZDMRM-UHFFFAOYSA-N
MW659.74 g/mol
LogP2.25
Rot. Bonds10

About 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 89384306) has the molecular formula C31H36F3N7O4S and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-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)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID89384306
Molecular FormulaC31H36F3N7O4S
Molecular Weight659.74 g/mol
Exact Mass659.25
IUPAC Name4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=C=C(C#N)C(=O)NCC(F)(F)F)sc(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O
InChIInChI=1S/C31H36F3N7O4S/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/h8-9,11,17,36H,5-7,12-15,19H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeyVBWZPZAMVZDMRM-UHFFFAOYSA-N
XLogP2.25
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.74
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-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)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 89384306) is 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-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)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-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)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is CCn1c(=C=C(C#N)C(=O)NCC(F)(F)F)sc(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O.
What is the InChIKey of 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is VBWZPZAMVZDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O4S/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/h8-9,11,17,36H,5-7,12-15,19H2,1-4H3,(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)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 659.74 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 89384306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).