2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C35H54F3N7O4S — CID 143042677

IUPAC2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN(C)CC=C(C#N)C(=O)NCC(F)(F)F.CSC(=CC(C)CNc1ccc(C(=O)NCCN2CCCC2)c(NC(=O)C(C)(C)C)c1)CO
InChIInChI=1S/C25H40N4O3S.C10H14F3N3O/c1-18(14-20(17-30)33-5)16-27-19-8-9-21(22(15-19)28-24(32)25(2,3)4)23(31)26-10-13-29-11-6-7-12-29;1-3-16(2)5-4-8(6-14)9(17)15-7-10(11,12)13/h8-9,14-15,18,27,30H,6-7,10-13,16-17H2,1-5H3,(H,26,31)(H,28,32);4H,3,5,7H2,1-2H3,(H,15,17)
InChIKeyGFEBOYMRCXQKMJ-UHFFFAOYSA-N
MW725.92 g/mol
LogP4.85
Rot. Bonds16

About 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 143042677) has the molecular formula C35H54F3N7O4S and a molecular weight of 725.92 g/mol. Its IUPAC name is 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID143042677
Molecular FormulaC35H54F3N7O4S
Molecular Weight725.92 g/mol
Exact Mass725.39
IUPAC Name2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN(C)CC=C(C#N)C(=O)NCC(F)(F)F.CSC(=CC(C)CNc1ccc(C(=O)NCCN2CCCC2)c(NC(=O)C(C)(C)C)c1)CO
InChIInChI=1S/C25H40N4O3S.C10H14F3N3O/c1-18(14-20(17-30)33-5)16-27-19-8-9-21(22(15-19)28-24(32)25(2,3)4)23(31)26-10-13-29-11-6-7-12-29;1-3-16(2)5-4-8(6-14)9(17)15-7-10(11,12)13/h8-9,14-15,18,27,30H,6-7,10-13,16-17H2,1-5H3,(H,26,31)(H,28,32);4H,3,5,7H2,1-2H3,(H,15,17)
InChIKeyGFEBOYMRCXQKMJ-UHFFFAOYSA-N
XLogP4.85
TPSA149.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.92
LogP ≤ 54.85
H-Bond Donors ≤ 55
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'}

Analyze 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-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 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 143042677) is 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCN(C)CC=C(C#N)C(=O)NCC(F)(F)F.CSC(=CC(C)CNc1ccc(C(=O)NCCN2CCCC2)c(NC(=O)C(C)(C)C)c1)CO.
What is the InChIKey of 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is GFEBOYMRCXQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3S.C10H14F3N3O/c1-18(14-20(17-30)33-5)16-27-19-8-9-21(22(15-19)28-24(32)25(2,3)4)23(31)26-10-13-29-11-6-7-12-29;1-3-16(2)5-4-8(6-14)9(17)15-7-10(11,12)13/h8-9,14-15,18,27,30H,6-7,10-13,16-17H2,1-5H3,(H,26,31)(H,28,32);4H,3,5,7H2,1-2H3,(H,15,17).
What are the key properties of 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 725.92 g/mol, XLogP of 4.85, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)but-2-enamide;2-(2,2-dimethylpropanoylamino)-4-[(5-hydroxy-2-methyl-4-methylsulfanylpent-3-enyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 143042677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).