(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid

C21H25F2N5O4 — CID 171926271

IUPAC(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid
SMILESNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C12H13F2N3O3.C9H12N2O/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;10-8(9(11)12)6-7-4-2-1-3-5-7/h3,7H,1-2,4-6H2,(H,18,19);1-5,8H,6,10H2,(H2,11,12)/t;8-/m.0/s1
InChIKeySDSINLLNMIJYJL-WDBKTSHHSA-N
MW449.46 g/mol
LogP1.46
Rot. Bonds8

About (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid

(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid (PubChem CID 171926271) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid
PubChem CID171926271
Molecular FormulaC21H25F2N5O4
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid
SMILESNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C12H13F2N3O3.C9H12N2O/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;10-8(9(11)12)6-7-4-2-1-3-5-7/h3,7H,1-2,4-6H2,(H,18,19);1-5,8H,6,10H2,(H2,11,12)/t;8-/m.0/s1
InChIKeySDSINLLNMIJYJL-WDBKTSHHSA-N
XLogP1.46
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-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

Related Compounds

6-Cyclopropylmethoxy-5-(3,3-difluoro-azetidin-1-yl)-pyrazine-2-carboxylic acid ((S)-carbamoyl-phenyl-methyl)-amide
CID 71525669
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 71525851
N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 71526130
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 71526221
N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 71526311
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2-methyl-4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 71526660
N-(2-amino-2-oxo-1-phenylethyl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098392
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098471
N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098576
N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098611
N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098653
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 122684652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid (CID 171926271) is (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid is NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid?
The InChIKey is SDSINLLNMIJYJL-WDBKTSHHSA-N. The full InChI is InChI=1S/C12H13F2N3O3.C9H12N2O/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;10-8(9(11)12)6-7-4-2-1-3-5-7/h3,7H,1-2,4-6H2,(H,18,19);1-5,8H,6,10H2,(H2,11,12)/t;8-/m.0/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid?
(2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 171926271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).