1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid

C24H13ClF4N2O5 — CID 90038944

IUPAC1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C24H13ClF4N2O5/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(22(33)34)10-18(14)31(30-20)21(32)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H,33,34)
InChIKeyWZIFYPDUWZCTRD-UHFFFAOYSA-N
MW520.82 g/mol
LogP5.69
Rot. Bonds4

About 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid (PubChem CID 90038944) has the molecular formula C24H13ClF4N2O5 and a molecular weight of 520.82 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid
PubChem CID90038944
Molecular FormulaC24H13ClF4N2O5
Molecular Weight520.82 g/mol
Exact Mass520.04
IUPAC Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C24H13ClF4N2O5/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(22(33)34)10-18(14)31(30-20)21(32)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H,33,34)
InChIKeyWZIFYPDUWZCTRD-UHFFFAOYSA-N
XLogP5.69
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid (CID 90038944) is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid?
The InChIKey is WZIFYPDUWZCTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N2O5/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(22(33)34)10-18(14)31(30-20)21(32)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H,33,34).
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid?
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid has a molecular weight of 520.82 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazole-6-carboxylic acid is sourced from PubChem (CID 90038944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).