4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C31H39FN4O3 — CID 138494393

IUPAC4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)CC)cc1C)C(N)=O
InChIInChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h7-11,14-15,17,26-27,33H,6,12-13,16,18H2,1-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+
InChIKeyFYPPXHGDXBLVMZ-NHDPELRESA-N
MW534.68 g/mol
LogP5.03
Rot. Bonds10

About 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 138494393) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID138494393
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)CC)cc1C)C(N)=O
InChIInChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h7-11,14-15,17,26-27,33H,6,12-13,16,18H2,1-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+
InChIKeyFYPPXHGDXBLVMZ-NHDPELRESA-N
XLogP5.03
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide 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-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 138494393) is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)CC)cc1C)C(N)=O.
What is the InChIKey of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is FYPPXHGDXBLVMZ-NHDPELRESA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h7-11,14-15,17,26-27,33H,6,12-13,16,18H2,1-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+.
What are the key properties of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 534.68 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 138494393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).