1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C38H40F3N5O4 — CID 155308367

IUPAC1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4cn5c(n4)CN(C)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C38H40F3N5O4/c1-23-25(11-12-26-18-34(50-4)28(17-31(26)38(39,40)41)20-45-14-13-27(19-45)37(48)49)7-5-8-29(23)30-9-6-10-32(24(30)2)43-36(47)33-21-46-16-15-44(3)22-35(46)42-33/h5-12,17-18,21,27H,13-16,19-20,22H2,1-4H3,(H,43,47)(H,48,49)/b12-11+
InChIKeyIAUNPVXGDPAMOY-VAWYXSNFSA-N
MW687.76 g/mol
LogP6.97
Rot. Bonds9

About 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308367) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155308367
Molecular FormulaC38H40F3N5O4
Molecular Weight687.76 g/mol
Exact Mass687.30
IUPAC Name1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4cn5c(n4)CN(C)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C38H40F3N5O4/c1-23-25(11-12-26-18-34(50-4)28(17-31(26)38(39,40)41)20-45-14-13-27(19-45)37(48)49)7-5-8-29(23)30-9-6-10-32(24(30)2)43-36(47)33-21-46-16-15-44(3)22-35(46)42-33/h5-12,17-18,21,27H,13-16,19-20,22H2,1-4H3,(H,43,47)(H,48,49)/b12-11+
InChIKeyIAUNPVXGDPAMOY-VAWYXSNFSA-N
XLogP6.97
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid 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 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155308367) is 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4cn5c(n4)CN(C)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IAUNPVXGDPAMOY-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40F3N5O4/c1-23-25(11-12-26-18-34(50-4)28(17-31(26)38(39,40)41)20-45-14-13-27(19-45)37(48)49)7-5-8-29(23)30-9-6-10-32(24(30)2)43-36(47)33-21-46-16-15-44(3)22-35(46)42-33/h5-12,17-18,21,27H,13-16,19-20,22H2,1-4H3,(H,43,47)(H,48,49)/b12-11+.
What are the key properties of 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 687.76 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-4-[(E)-2-[2-methyl-3-[2-methyl-3-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]phenyl]phenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).