5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid

C20H9Cl3F2N2O2 — CID 135357121

IUPAC5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2nc(-c3ccc(Cl)cc3F)c3cc(Cl)ccc32)cc1F
InChIInChI=1S/C20H9Cl3F2N2O2/c21-9-2-4-17-13(5-9)19(11-3-1-10(22)6-15(11)24)26-27(17)18-8-16(25)12(20(28)29)7-14(18)23/h1-8H,(H,28,29)
InChIKeyBYWITUDUANPHST-UHFFFAOYSA-N
MW453.66 g/mol
LogP6.63
Rot. Bonds3

About 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid

5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid (PubChem CID 135357121) has the molecular formula C20H9Cl3F2N2O2 and a molecular weight of 453.66 g/mol. Its IUPAC name is 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid
PubChem CID135357121
Molecular FormulaC20H9Cl3F2N2O2
Molecular Weight453.66 g/mol
Exact Mass451.97
IUPAC Name5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2nc(-c3ccc(Cl)cc3F)c3cc(Cl)ccc32)cc1F
InChIInChI=1S/C20H9Cl3F2N2O2/c21-9-2-4-17-13(5-9)19(11-3-1-10(22)6-15(11)24)26-27(17)18-8-16(25)12(20(28)29)7-14(18)23/h1-8H,(H,28,29)
InChIKeyBYWITUDUANPHST-UHFFFAOYSA-N
XLogP6.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-benzoic acid
CID 10215642
4-[3-(2,6-Dichlorobenzoyl)indazol-1-yl]benzoic acid
CID 118142071
4-[3-[(2,6-Dichlorophenyl)methyl]indazol-1-yl]benzoic acid
CID 134154628
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzoic acid
CID 132471034
4-[3-(2,6-Dichlorophenyl)sulfanylindazol-1-yl]benzoic acid
CID 134145297
4-[3-(2,6-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
5-[4-(3-Chloro-4-fluorophenyl)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 44311484
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
CID 122184173
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
CID 129166245
4-[(E)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]ethenyl]benzoic acid
CID 117972647
4-[5-Chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
CID 177692662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid (CID 135357121) is 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid is O=C(O)c1cc(Cl)c(-n2nc(-c3ccc(Cl)cc3F)c3cc(Cl)ccc32)cc1F.
What is the InChIKey of 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid?
The InChIKey is BYWITUDUANPHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl3F2N2O2/c21-9-2-4-17-13(5-9)19(11-3-1-10(22)6-15(11)24)26-27(17)18-8-16(25)12(20(28)29)7-14(18)23/h1-8H,(H,28,29).
What are the key properties of 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid?
5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid has a molecular weight of 453.66 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 135357121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).