4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C24H17ClF2N2O3 — CID 73295547

IUPAC4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C3CC3)c3cccc(F)c23)cc1O
InChIInChI=1S/C24H17ClF2N2O3/c25-17-4-1-3-13(12-7-8-12)16(17)11-29-20-6-2-5-18(26)22(20)23(28-29)14-10-21(30)15(24(31)32)9-19(14)27/h1-6,9-10,12,30H,7-8,11H2,(H,31,32)
InChIKeyPYKZZZGWNQUKIU-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.96
Rot. Bonds5

About 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295547) has the molecular formula C24H17ClF2N2O3 and a molecular weight of 454.86 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295547
Molecular FormulaC24H17ClF2N2O3
Molecular Weight454.86 g/mol
Exact Mass454.09
IUPAC Name4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C3CC3)c3cccc(F)c23)cc1O
InChIInChI=1S/C24H17ClF2N2O3/c25-17-4-1-3-13(12-7-8-12)16(17)11-29-20-6-2-5-18(26)22(20)23(28-29)14-10-21(30)15(24(31)32)9-19(14)27/h1-6,9-10,12,30H,7-8,11H2,(H,31,32)
InChIKeyPYKZZZGWNQUKIU-UHFFFAOYSA-N
XLogP5.96
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.96
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-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295547) is 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C3CC3)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is PYKZZZGWNQUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O3/c25-17-4-1-3-13(12-7-8-12)16(17)11-29-20-6-2-5-18(26)22(20)23(28-29)14-10-21(30)15(24(31)32)9-19(14)27/h1-6,9-10,12,30H,7-8,11H2,(H,31,32).
What are the key properties of 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 454.86 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-6-cyclopropylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).