2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid

C27H24FN3O3 — CID 135364505

IUPAC2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2F)C(=O)O)c1
InChIInChI=1S/C27H24FN3O3/c1-34-21-12-7-8-18(14-21)15-24(27(32)33)31-26-23(16-20-11-5-6-13-22(20)28)30-25(17-29-26)19-9-3-2-4-10-19/h2-14,17,24H,15-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyODFKEOJQSGUOTF-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.99
Rot. Bonds9

About 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid

2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 135364505) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
PubChem CID135364505
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2F)C(=O)O)c1
InChIInChI=1S/C27H24FN3O3/c1-34-21-12-7-8-18(14-21)15-24(27(32)33)31-26-23(16-20-11-5-6-13-22(20)28)30-25(17-29-26)19-9-3-2-4-10-19/h2-14,17,24H,15-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyODFKEOJQSGUOTF-UHFFFAOYSA-N
XLogP4.99
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
CID 130356647
2-[3-[4-[(2-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
CID 58629332
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid (CID 135364505) is 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid is COc1cccc(CC(Nc2ncc(-c3ccccc3)nc2Cc2ccccc2F)C(=O)O)c1.
What is the InChIKey of 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is ODFKEOJQSGUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-34-21-12-7-8-18(14-21)15-24(27(32)33)31-26-23(16-20-11-5-6-13-22(20)28)30-25(17-29-26)19-9-3-2-4-10-19/h2-14,17,24H,15-16H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid?
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 135364505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).