ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate

C28H26FN3O2 — CID 135364839

IUPACethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1F)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C28H26FN3O2/c1-2-34-28(33)25(18-22-15-9-10-16-23(22)29)32-27-24(17-20-11-5-3-6-12-20)31-26(19-30-27)21-13-7-4-8-14-21/h3-16,19,25H,2,17-18H2,1H3,(H,30,32)
InChIKeyMXVCAFNOPGDSHM-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.46
Rot. Bonds9

About ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate

ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate (PubChem CID 135364839) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
PubChem CID135364839
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Nameethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1F)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C28H26FN3O2/c1-2-34-28(33)25(18-22-15-9-10-16-23(22)29)32-27-24(17-20-11-5-3-6-12-20)31-26(19-30-27)21-13-7-4-8-14-21/h3-16,19,25H,2,17-18H2,1H3,(H,30,32)
InChIKeyMXVCAFNOPGDSHM-UHFFFAOYSA-N
XLogP5.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
CID 135364617
ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
CID 135364770
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate (CID 135364839) is ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate is CCOC(=O)C(Cc1ccccc1F)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate?
The InChIKey is MXVCAFNOPGDSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-2-34-28(33)25(18-22-15-9-10-16-23(22)29)32-27-24(17-20-11-5-3-6-12-20)31-26(19-30-27)21-13-7-4-8-14-21/h3-16,19,25H,2,17-18H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate?
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate has a molecular weight of 455.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 135364839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).