4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H39F2N7O4S — CID 89377333

IUPAC4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=O)c(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)s/c1=C(/N)C(=O)NCC(F)F
InChIInChI=1S/C29H39F2N7O4S/c1-5-38-26(41)21(43-27(38)23(32)25(40)35-17-22(30)31)10-11-33-18-8-9-19(20(16-18)36-28(42)29(2,3)4)24(39)34-12-15-37-13-6-7-14-37/h8-9,11,16,22,33H,5-7,12-15,17,32H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/b27-23+
InChIKeySGWZUXJUNYLQKD-SLEBQGDGSA-N
MW619.74 g/mol
LogP1.19
Rot. Bonds11

About 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 89377333) has the molecular formula C29H39F2N7O4S and a molecular weight of 619.74 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID89377333
Molecular FormulaC29H39F2N7O4S
Molecular Weight619.74 g/mol
Exact Mass619.28
IUPAC Name4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCn1c(=O)c(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)s/c1=C(/N)C(=O)NCC(F)F
InChIInChI=1S/C29H39F2N7O4S/c1-5-38-26(41)21(43-27(38)23(32)25(40)35-17-22(30)31)10-11-33-18-8-9-19(20(16-18)36-28(42)29(2,3)4)24(39)34-12-15-37-13-6-7-14-37/h8-9,11,16,22,33H,5-7,12-15,17,32H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/b27-23+
InChIKeySGWZUXJUNYLQKD-SLEBQGDGSA-N
XLogP1.19
TPSA150.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.74
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-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-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 89377333) is 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is CCn1c(=O)c(=C=CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)s/c1=C(/N)C(=O)NCC(F)F.
What is the InChIKey of 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is SGWZUXJUNYLQKD-SLEBQGDGSA-N. The full InChI is InChI=1S/C29H39F2N7O4S/c1-5-38-26(41)21(43-27(38)23(32)25(40)35-17-22(30)31)10-11-33-18-8-9-19(20(16-18)36-28(42)29(2,3)4)24(39)34-12-15-37-13-6-7-14-37/h8-9,11,16,22,33H,5-7,12-15,17,32H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/b27-23+.
What are the key properties of 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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 619.74 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E)-2-[1-amino-2-(2,2-difluoroethylamino)-2-oxoethylidene]-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 89377333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).