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

C26H14ClF3N4O3 — CID 73295256

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ccncn4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N4O3/c27-19-3-1-2-18(26(28,29)30)22(19)24(35)34-21-12-16(20-10-11-31-13-32-20)8-9-17(21)23(33-34)14-4-6-15(7-5-14)25(36)37/h1-13H,(H,36,37)
InChIKeyRSRHBRNRWCKXDN-UHFFFAOYSA-N
MW522.87 g/mol
LogP6.22
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid (PubChem CID 73295256) 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-4-ylindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid
PubChem CID73295256
Molecular FormulaC26H14ClF3N4O3
Molecular Weight522.87 g/mol
Exact Mass522.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ccncn4)ccc23)cc1
InChIInChI=1S/C26H14ClF3N4O3/c27-19-3-1-2-18(26(28,29)30)22(19)24(35)34-21-12-16(20-10-11-31-13-32-20)8-9-17(21)23(33-34)14-4-6-15(7-5-14)25(36)37/h1-13H,(H,36,37)
InChIKeyRSRHBRNRWCKXDN-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid (CID 73295256) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ccncn4)ccc23)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid?
The InChIKey is RSRHBRNRWCKXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF3N4O3/c27-19-3-1-2-18(26(28,29)30)22(19)24(35)34-21-12-16(20-10-11-31-13-32-20)8-9-17(21)23(33-34)14-4-6-15(7-5-14)25(36)37/h1-13H,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-ylindazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-4-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-4-ylindazol-3-yl]benzoic acid is sourced from PubChem (CID 73295256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).