2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

C26H23FN2O6 — CID 165112692

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CC(=O)O)cc3c2)c1
InChIInChI=1S/C26H23FN2O6/c1-14-2-3-16(10-23(30)31)22(6-14)34-13-15-7-17-9-18(11-24(32)33)35-26(17)20(8-15)19-4-5-29-21(12-28)25(19)27/h2-9H,10-13,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyMKRHPHGAPRCIHU-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.23
Rot. Bonds9

About 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 165112692) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID165112692
Molecular FormulaC26H23FN2O6
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CC(=O)O)cc3c2)c1
InChIInChI=1S/C26H23FN2O6/c1-14-2-3-16(10-23(30)31)22(6-14)34-13-15-7-17-9-18(11-24(32)33)35-26(17)20(8-15)19-4-5-29-21(12-28)25(19)27/h2-9H,10-13,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyMKRHPHGAPRCIHU-UHFFFAOYSA-N
XLogP4.23
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 165112692) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CC(=O)O)cc3c2)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is MKRHPHGAPRCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-14-2-3-16(10-23(30)31)22(6-14)34-13-15-7-17-9-18(11-24(32)33)35-26(17)20(8-15)19-4-5-29-21(12-28)25(19)27/h2-9H,10-13,28H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 478.48 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(carboxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 165112692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).