2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid

C24H27F2N5O3 — CID 69292749

IUPAC2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1cnc(NCc2ccccc2)cn1
InChIInChI=1S/C13H15F2NO3.C11H12N4/c1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;12-10-7-15-11(8-13-10)14-6-9-4-2-1-3-5-9/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-5,7-8H,6H2,(H2,12,13)(H,14,15)
InChIKeyNCELMMWOVCSXKH-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.55
Rot. Bonds9

About 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid

2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid (PubChem CID 69292749) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
PubChem CID69292749
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1cnc(NCc2ccccc2)cn1
InChIInChI=1S/C13H15F2NO3.C11H12N4/c1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;12-10-7-15-11(8-13-10)14-6-9-4-2-1-3-5-9/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-5,7-8H,6H2,(H2,12,13)(H,14,15)
InChIKeyNCELMMWOVCSXKH-UHFFFAOYSA-N
XLogP3.55
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic 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 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The IUPAC name of 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid (CID 69292749) is 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.Nc1cnc(NCc2ccccc2)cn1.
What is the InChIKey of 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The InChIKey is NCELMMWOVCSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3.C11H12N4/c1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8;12-10-7-15-11(8-13-10)14-6-9-4-2-1-3-5-9/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19);1-5,7-8H,6H2,(H2,12,13)(H,14,15).
What are the key properties of 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 69292749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).