4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid

C26H14ClF3N2O3S — CID 118274982

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N2O3S/c27-19-4-1-3-18(26(28,29)30)22(19)24(33)32-20-13-16(21-5-2-12-36-21)10-11-17(20)23(31-32)14-6-8-15(9-7-14)25(34)35/h1-13H,(H,34,35)
InChIKeyMIFWNJNHHBSBJF-UHFFFAOYSA-N
MW526.92 g/mol
LogP7.49
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid (PubChem CID 118274982) has the molecular formula C26H14ClF3N2O3S and a molecular weight of 526.92 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid
PubChem CID118274982
Molecular FormulaC26H14ClF3N2O3S
Molecular Weight526.92 g/mol
Exact Mass526.04
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N2O3S/c27-19-4-1-3-18(26(28,29)30)22(19)24(33)32-20-13-16(21-5-2-12-36-21)10-11-17(20)23(31-32)14-6-8-15(9-7-14)25(34)35/h1-13H,(H,34,35)
InChIKeyMIFWNJNHHBSBJF-UHFFFAOYSA-N
XLogP7.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-[2,6-Bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466288
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
2-Amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155530281
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
US10196354, Example 9A
CID 68350545
3-(4-carboxyphenyl)-1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazole-6-carboxylic acid
CID 73295248
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(3-hydroxy prop-1-ynyl)-1H-indazol-3-yl)benzoic acid
CID 73295426
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(3-hydroxybut-1-ynyl)-1H-indazol-3-yl)-3-fluorobenzoic acid
CID 73295427

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid (CID 118274982) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cccs4)ccc23)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid?
The InChIKey is MIFWNJNHHBSBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF3N2O3S/c27-19-4-1-3-18(26(28,29)30)22(19)24(33)32-20-13-16(21-5-2-12-36-21)10-11-17(20)23(31-32)14-6-8-15(9-7-14)25(34)35/h1-13H,(H,34,35).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid has a molecular weight of 526.92 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-thiophen-2-ylindazol-3-yl]benzoic acid is sourced from PubChem (CID 118274982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).