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

C29H36F3N7O4S — CID 70918691

IUPAC4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O
InChIInChI=1S/C29H36F3N7O4S/c1-5-39-25(42)22(44-26(39)20(15-33)24(41)36-17-29(30,31)32)16-35-18-8-9-19(21(14-18)37-27(43)28(2,3)4)23(40)34-10-13-38-11-6-7-12-38/h8-9,14,16,35H,5-7,10-13,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,43)
InChIKeyFEJNIIFAVFJVIU-UHFFFAOYSA-N
MW635.71 g/mol
LogP1.94
Rot. Bonds10

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

4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 70918691) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID70918691
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O
InChIInChI=1S/C29H36F3N7O4S/c1-5-39-25(42)22(44-26(39)20(15-33)24(41)36-17-29(30,31)32)16-35-18-8-9-19(21(14-18)37-27(43)28(2,3)4)23(40)34-10-13-38-11-6-7-12-38/h8-9,14,16,35H,5-7,10-13,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,43)
InChIKeyFEJNIIFAVFJVIU-UHFFFAOYSA-N
XLogP1.94
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 70918691) is 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c1=O.
What is the InChIKey of 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is FEJNIIFAVFJVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-5-39-25(42)22(44-26(39)20(15-33)24(41)36-17-29(30,31)32)16-35-18-8-9-19(21(14-18)37-27(43)28(2,3)4)23(40)34-10-13-38-11-6-7-12-38/h8-9,14,16,35H,5-7,10-13,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,43).
What are the key properties of 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 635.71 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 70918691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).