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

C28H28FN3O3 — CID 135364617

IUPACethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(CC)o1)Nc1ncc(-c2ccccc2F)nc1Cc1ccccc1
InChIInChI=1S/C28H28FN3O3/c1-3-20-14-15-21(35-20)17-25(28(33)34-4-2)32-27-24(16-19-10-6-5-7-11-19)31-26(18-30-27)22-12-8-9-13-23(22)29/h5-15,18,25H,3-4,16-17H2,1-2H3,(H,30,32)
InChIKeyXFTNZYRSQXRMHO-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.62
Rot. Bonds10

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

ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate (PubChem CID 135364617) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
PubChem CID135364617
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Nameethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(CC)o1)Nc1ncc(-c2ccccc2F)nc1Cc1ccccc1
InChIInChI=1S/C28H28FN3O3/c1-3-20-14-15-21(35-20)17-25(28(33)34-4-2)32-27-24(16-19-10-6-5-7-11-19)31-26(18-30-27)22-12-8-9-13-23(22)29/h5-15,18,25H,3-4,16-17H2,1-2H3,(H,30,32)
InChIKeyXFTNZYRSQXRMHO-UHFFFAOYSA-N
XLogP5.62
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
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-(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-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate
CID 135368344
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate?
The IUPAC name of ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate (CID 135364617) is ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate.
What is the SMILES notation for ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate?
The canonical SMILES for ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate is CCOC(=O)C(Cc1ccc(CC)o1)Nc1ncc(-c2ccccc2F)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate?
The InChIKey is XFTNZYRSQXRMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-3-20-14-15-21(35-20)17-25(28(33)34-4-2)32-27-24(16-19-10-6-5-7-11-19)31-26(18-30-27)22-12-8-9-13-23(22)29/h5-15,18,25H,3-4,16-17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate?
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate has a molecular weight of 473.55 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate is sourced from PubChem (CID 135364617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).