3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C22H21BrFN3O4 — CID 126568926

IUPAC3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-n2nnc(COc3cccc(C(CC(=O)O)C4CC4)c3)c2Br)c1
InChIInChI=1S/C22H21BrFN3O4/c1-30-15-7-8-18(24)20(10-15)27-22(23)19(25-26-27)12-31-16-4-2-3-14(9-16)17(11-21(28)29)13-5-6-13/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,28,29)
InChIKeySACGQXAQCKXHON-UHFFFAOYSA-N
MW490.33 g/mol
LogP4.72
Rot. Bonds9

About 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 126568926) has the molecular formula C22H21BrFN3O4 and a molecular weight of 490.33 g/mol. Its IUPAC name is 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID126568926
Molecular FormulaC22H21BrFN3O4
Molecular Weight490.33 g/mol
Exact Mass489.07
IUPAC Name3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-n2nnc(COc3cccc(C(CC(=O)O)C4CC4)c3)c2Br)c1
InChIInChI=1S/C22H21BrFN3O4/c1-30-15-7-8-18(24)20(10-15)27-22(23)19(25-26-27)12-31-16-4-2-3-14(9-16)17(11-21(28)29)13-5-6-13/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,28,29)
InChIKeySACGQXAQCKXHON-UHFFFAOYSA-N
XLogP4.72
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 126569274
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid
CID 126567435
3-cyclopropyl-3-[3-[[6-(3,5-dimethylphenyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645407
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-3-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645375
(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid
CID 126572839
3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
CID 158045196
3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288793
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid
CID 145259017

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 126568926) is 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-n2nnc(COc3cccc(C(CC(=O)O)C4CC4)c3)c2Br)c1.
What is the InChIKey of 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is SACGQXAQCKXHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O4/c1-30-15-7-8-18(24)20(10-15)27-22(23)19(25-26-27)12-31-16-4-2-3-14(9-16)17(11-21(28)29)13-5-6-13/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,28,29).
What are the key properties of 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 490.33 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 126568926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).