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

C25H20F4N2O4 — CID 139560328

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occ(C(F)(F)F)c3c2)c1
InChIInChI=1S/C25H20F4N2O4/c1-13-2-3-15(9-22(32)33)21(6-13)34-11-14-7-17(16-4-5-31-20(10-30)23(16)26)24-18(8-14)19(12-35-24)25(27,28)29/h2-8,12H,9-11,30H2,1H3,(H,32,33)
InChIKeyZVWDFCCSGWHIOI-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.63
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139560328) has the molecular formula C25H20F4N2O4 and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139560328
Molecular FormulaC25H20F4N2O4
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occ(C(F)(F)F)c3c2)c1
InChIInChI=1S/C25H20F4N2O4/c1-13-2-3-15(9-22(32)33)21(6-13)34-11-14-7-17(16-4-5-31-20(10-30)23(16)26)24-18(8-14)19(12-35-24)25(27,28)29/h2-8,12H,9-11,30H2,1H3,(H,32,33)
InChIKeyZVWDFCCSGWHIOI-UHFFFAOYSA-N
XLogP5.63
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 139560328) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occ(C(F)(F)F)c3c2)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is ZVWDFCCSGWHIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4/c1-13-2-3-15(9-22(32)33)21(6-13)34-11-14-7-17(16-4-5-31-20(10-30)23(16)26)24-18(8-14)19(12-35-24)25(27,28)29/h2-8,12H,9-11,30H2,1H3,(H,32,33).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 488.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139560328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).