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

C21H12ClF3N2O3 — CID 73295377

IUPAC4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3ccc(F)cc3Cl)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12ClF3N2O3/c22-14-6-11(23)5-4-10(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)
InChIKeyXFFJJPIEGCBVNL-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.23
Rot. Bonds4

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

4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295377) has the molecular formula C21H12ClF3N2O3 and a molecular weight of 432.79 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295377
Molecular FormulaC21H12ClF3N2O3
Molecular Weight432.79 g/mol
Exact Mass432.05
IUPAC Name4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3ccc(F)cc3Cl)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12ClF3N2O3/c22-14-6-11(23)5-4-10(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)
InChIKeyXFFJJPIEGCBVNL-UHFFFAOYSA-N
XLogP5.23
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295377) is 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3ccc(F)cc3Cl)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is XFFJJPIEGCBVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O3/c22-14-6-11(23)5-4-10(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-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 432.79 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).