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

C26H14ClF3N4O3 — CID 73295762

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncccn4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N4O3/c27-19-4-1-3-18(26(28,29)30)21(19)24(35)34-20-13-16(23-31-11-2-12-32-23)9-10-17(20)22(33-34)14-5-7-15(8-6-14)25(36)37/h1-13H,(H,36,37)
InChIKeyCDDTUWDAFLCGTE-UHFFFAOYSA-N
MW522.87 g/mol
LogP6.22
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid (PubChem CID 73295762) has the molecular formula C26H14ClF3N4O3 and a molecular weight of 522.87 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
PubChem CID73295762
Molecular FormulaC26H14ClF3N4O3
Molecular Weight522.87 g/mol
Exact Mass522.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncccn4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N4O3/c27-19-4-1-3-18(26(28,29)30)21(19)24(35)34-20-13-16(23-31-11-2-12-32-23)9-10-17(20)22(33-34)14-5-7-15(8-6-14)25(36)37/h1-13H,(H,36,37)
InChIKeyCDDTUWDAFLCGTE-UHFFFAOYSA-N
XLogP6.22
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
CID 173468737
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 138752730
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
[2-chloro-6-(trifluoromethyl)phenyl]-[3-(3-fluorophenyl)pyrazolo[4,3-b]pyridin-1-yl]methanone
CID 141356032
[2-chloro-6-(trifluoromethyl)phenyl]-[3-[3-(hydroxymethyl)phenyl]indazol-1-yl]methanone
CID 141356028
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
CID 88920186
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid
CID 88920221
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466287

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid (CID 73295762) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncccn4)ccc23)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid?
The InChIKey is CDDTUWDAFLCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF3N4O3/c27-19-4-1-3-18(26(28,29)30)21(19)24(35)34-20-13-16(23-31-11-2-12-32-23)9-10-17(20)22(33-34)14-5-7-15(8-6-14)25(36)37/h1-13H,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid has a molecular weight of 522.87 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid is sourced from PubChem (CID 73295762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).