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

C24H20F2N2O4 — CID 139560262

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2F)c1
InChIInChI=1S/C24H20F2N2O4/c1-13-2-3-14(10-21(29)30)20(8-13)32-12-15-9-18(24-17(22(15)25)5-7-31-24)16-4-6-28-19(11-27)23(16)26/h2-9H,10-12,27H2,1H3,(H,29,30)
InChIKeyBYWZUNVPKNVDPT-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.75
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139560262) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139560262
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2F)c1
InChIInChI=1S/C24H20F2N2O4/c1-13-2-3-14(10-21(29)30)20(8-13)32-12-15-9-18(24-17(22(15)25)5-7-31-24)16-4-6-28-19(11-27)23(16)26/h2-9H,10-12,27H2,1H3,(H,29,30)
InChIKeyBYWZUNVPKNVDPT-UHFFFAOYSA-N
XLogP4.75
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pelecopan
CID 139560984
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4838333
(Z)-ethyl 2-methyl-5-oxo-4-(((pyridin-2-ylmethyl)amino)methylene)-4,5-dihydronaphtho[1,2-b]furan-3-carboxylate
CID 1192760
7-((3-fluoro-5-(1-hydroxy-1-(pyridin-2-yl)propyl)phenoxy)methyl)-4-(furan-3-yl)-2H-chromen-2-one
CID 44410593
(2R)-2-[[6-(1-benzofuran-5-yl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312771
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559810
2-[4-Acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559932
Ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid
CID 139560055
Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139560255
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560260
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560283

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 139560262) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2F)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is BYWZUNVPKNVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-13-2-3-14(10-21(29)30)20(8-13)32-12-15-9-18(24-17(22(15)25)5-7-31-24)16-4-6-28-19(11-27)23(16)26/h2-9H,10-12,27H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 438.43 g/mol, XLogP of 4.75, 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]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139560262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).