3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid

C21H21Br2FN2O3 — CID 87483802

IUPAC3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
SMILESCc1c2cc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)ccc2nn1CC(C)C
InChIInChI=1S/C21H21Br2FN2O3/c1-11(2)10-26-12(3)15-9-14(4-5-19(15)25-26)29-20-16(22)6-13(7-17(20)23)8-18(24)21(27)28/h4-7,9,11,18H,8,10H2,1-3H3,(H,27,28)
InChIKeyBJSWDNJLJMKCSG-UHFFFAOYSA-N
MW528.22 g/mol
LogP6.28
Rot. Bonds7

About 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid (PubChem CID 87483802) has the molecular formula C21H21Br2FN2O3 and a molecular weight of 528.22 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
PubChem CID87483802
Molecular FormulaC21H21Br2FN2O3
Molecular Weight528.22 g/mol
Exact Mass525.99
IUPAC Name3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
SMILESCc1c2cc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)ccc2nn1CC(C)C
InChIInChI=1S/C21H21Br2FN2O3/c1-11(2)10-26-12(3)15-9-14(4-5-19(15)25-26)29-20-16(22)6-13(7-17(20)23)8-18(24)21(27)28/h4-7,9,11,18H,8,10H2,1-3H3,(H,27,28)
InChIKeyBJSWDNJLJMKCSG-UHFFFAOYSA-N
XLogP6.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
CID 87484852
3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid
CID 87483524
3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
CID 57435267
2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
CID 68525377
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
CID 57435286
3-(5-fluoro-3-methylindazol-2-yl)-2-methylpropanoic acid
CID 84727251
methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate
CID 87484894
3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
CID 68525313
3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87749168
2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
CID 46850973
(4-bromo-2-fluorophenyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55413339
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid (CID 87483802) is 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid is Cc1c2cc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)ccc2nn1CC(C)C.
What is the InChIKey of 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The InChIKey is BJSWDNJLJMKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2FN2O3/c1-11(2)10-26-12(3)15-9-14(4-5-19(15)25-26)29-20-16(22)6-13(7-17(20)23)8-18(24)21(27)28/h4-7,9,11,18H,8,10H2,1-3H3,(H,27,28).
What are the key properties of 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid has a molecular weight of 528.22 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).