4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C21H12BrF3N2O3 — CID 73295378

IUPAC4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3cc(F)ccc3Br)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12BrF3N2O3/c22-14-5-4-11(23)6-10(14)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30)
InChIKeyTWRCGSFWZYWGHK-UHFFFAOYSA-N
MW477.24 g/mol
LogP5.34
Rot. Bonds4

About 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295378) has the molecular formula C21H12BrF3N2O3 and a molecular weight of 477.24 g/mol. Its IUPAC name is 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295378
Molecular FormulaC21H12BrF3N2O3
Molecular Weight477.24 g/mol
Exact Mass476.00
IUPAC Name4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3cc(F)ccc3Br)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12BrF3N2O3/c22-14-5-4-11(23)6-10(14)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30)
InChIKeyTWRCGSFWZYWGHK-UHFFFAOYSA-N
XLogP5.34
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.24
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295032
4-(1-(2-bromo-6-(trifluoromethyl)benzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295209
4-[1-[(2-Chloro-6-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295374
4-[1-[(2-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295376
4-[1-[(2-Chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295377
4-[1-[(3-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295379
4-[1-[(3,5-Dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295542
4-[1-[(2,5-Dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295544
5-Fluoro-4-[4-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295546
4-(1-(2-chloro-6-cyclopropylbenzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295547
4-(1-(2-chloro-6-methylbenzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295710
5-Fluoro-4-[4-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295712

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295378) is 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3cc(F)ccc3Br)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is TWRCGSFWZYWGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF3N2O3/c22-14-5-4-11(23)6-10(14)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30).
What are the key properties of 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 477.24 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).