(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid

C27H21F4N3O3 — CID 23633900

IUPAC(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C27H21F4N3O3/c28-21-3-1-2-20(13-21)17-8-10-19(11-9-17)25(27(29,30)31)37-24-15-33-23(14-34-24)18-6-4-16(5-7-18)12-22(32)26(35)36/h1-11,13-15,22,25H,12,32H2,(H,35,36)/t22-,25?/m0/s1
InChIKeyMHGMQTVUGOTYMG-XADRRFQNSA-N
MW511.48 g/mol
LogP5.59
Rot. Bonds8

About (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 23633900) has the molecular formula C27H21F4N3O3 and a molecular weight of 511.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID23633900
Molecular FormulaC27H21F4N3O3
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C27H21F4N3O3/c28-21-3-1-2-20(13-21)17-8-10-19(11-9-17)25(27(29,30)31)37-24-15-33-23(14-34-24)18-6-4-16(5-7-18)12-22(32)26(35)36/h1-11,13-15,22,25H,12,32H2,(H,35,36)/t22-,25?/m0/s1
InChIKeyMHGMQTVUGOTYMG-XADRRFQNSA-N
XLogP5.59
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[4-(2,2-Dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate
CID 164615621
5-[4-(6-Cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]hexanoic acid
CID 121447421
[4-[3-[4-(Acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate
CID 164621626
1-(4-Hydroxypiperidin-1-yl)-2-[4-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]phenyl]ethanone
CID 178301421
N-(2-hydroxyethyl)-2-[4-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]phenyl]acetamide
CID 178302415
(2S)-1-[2-[4-[5-[(4-fluorophenyl)methoxy]pyrazin-2-yl]phenyl]acetyl]pyrrolidine-2-carboxamide
CID 178302702
2-[4-[5-[(4-fluorophenyl)methoxy]pyrazin-2-yl]phenyl]-N-(2-hydroxyethyl)acetamide
CID 178303222
N-(2-amino-2-oxoethyl)-2-[4-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]phenyl]acetamide
CID 178304309
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]phenyl]ethanone
CID 178304644
2-[4-[5-[(4-fluorophenyl)methoxy]pyrazin-2-yl]phenyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 178307011
(2S)-1-[2-[4-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]phenyl]acetyl]pyrrolidine-2-carboxamide
CID 178308509
2-[4-[5-[(4-Fluorophenyl)methoxy]pyrazin-2-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 178314438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid (CID 23633900) is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is MHGMQTVUGOTYMG-XADRRFQNSA-N. The full InChI is InChI=1S/C27H21F4N3O3/c28-21-3-1-2-20(13-21)17-8-10-19(11-9-17)25(27(29,30)31)37-24-15-33-23(14-34-24)18-6-4-16(5-7-18)12-22(32)26(35)36/h1-11,13-15,22,25H,12,32H2,(H,35,36)/t22-,25?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 511.48 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).