3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid

C26H25FN2O3 — CID 141398663

IUPAC3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)cc1CC(C)C(=O)O
InChIInChI=1S/C26H25FN2O3/c1-16-11-25(32-15-18-4-7-22(27)8-5-18)23(13-20(16)10-17(2)26(30)31)19-6-9-24-21(12-19)14-28-29(24)3/h4-9,11-14,17H,10,15H2,1-3H3,(H,30,31)
InChIKeyQIODEVDJAOYHGI-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.53
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid

3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid (PubChem CID 141398663) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid
PubChem CID141398663
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)cc1CC(C)C(=O)O
InChIInChI=1S/C26H25FN2O3/c1-16-11-25(32-15-18-4-7-22(27)8-5-18)23(13-20(16)10-17(2)26(30)31)19-6-9-24-21(12-19)14-28-29(24)3/h4-9,11-14,17H,10,15H2,1-3H3,(H,30,31)
InChIKeyQIODEVDJAOYHGI-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23017362
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
5-(2-Ethoxyphenyl)-1-(4-fluorophenyl)indazole
CID 46830800
2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611552
((S)-6-{(R)-7-Fluoro-4-[1-(3-hydroxy-3-methylbutyl)-1H-indazol-5-yloxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 76282852
2-[4-[5-fluoro-2-[3-(5-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-3-methoxyphenyl]acetic acid
CID 89648561
2-[3-[5-fluoro-2-[3-(5-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649080
2-[3-[5-fluoro-2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649359
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139560830
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561108
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561168
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561174

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid (CID 141398663) is 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid is Cc1cc(OCc2ccc(F)cc2)c(-c2ccc3c(cnn3C)c2)cc1CC(C)C(=O)O.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is QIODEVDJAOYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-16-11-25(32-15-18-4-7-22(27)8-5-18)23(13-20(16)10-17(2)26(30)31)19-6-9-24-21(12-19)14-28-29(24)3/h4-9,11-14,17H,10,15H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid?
3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 141398663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).