4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid

C25H13ClF4N4O4 — CID 73295591

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C25H13ClF4N4O4/c1-11-31-22(38-33-11)12-5-8-15-19(10-12)34(23(35)20-16(25(28,29)30)3-2-4-17(20)26)32-21(15)14-7-6-13(24(36)37)9-18(14)27/h2-10H,1H3,(H,36,37)
InChIKeyOXCXRHIUCVUGLH-UHFFFAOYSA-N
MW544.85 g/mol
LogP6.26
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295591) has the molecular formula C25H13ClF4N4O4 and a molecular weight of 544.85 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295591
Molecular FormulaC25H13ClF4N4O4
Molecular Weight544.85 g/mol
Exact Mass544.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C25H13ClF4N4O4/c1-11-31-22(38-33-11)12-5-8-15-19(10-12)34(23(35)20-16(25(28,29)30)3-2-4-17(20)26)32-21(15)14-7-6-13(24(36)37)9-18(14)27/h2-10H,1H3,(H,36,37)
InChIKeyOXCXRHIUCVUGLH-UHFFFAOYSA-N
XLogP6.26
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

3-(4-carboxyphenyl)-1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazole-6-carboxylic acid
CID 73295248
US10196354, Example 21A
CID 73295758
US10196354, Example 21B
CID 73295760
US10196354, Example 21C
CID 73295761
US10196354, Example 22D
CID 73295762
US10196354, Example 22F
CID 73296101
US10196354, Example 17A
CID 73334735
US10196354, Example 19A
CID 73334736
US10196354, Example 22E
CID 73295256
US10196354, Example 22B
CID 90039191
4-[4-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059688
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]-3-fluorobenzoic acid
CID 68278971

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 73295591) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid is Cc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)n1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is OXCXRHIUCVUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF4N4O4/c1-11-31-22(38-33-11)12-5-8-15-19(10-12)34(23(35)20-16(25(28,29)30)3-2-4-17(20)26)32-21(15)14-7-6-13(24(36)37)9-18(14)27/h2-10H,1H3,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 544.85 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).