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

C26H16ClF3N4O3 — CID 73296101

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid
SMILESCn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C26H16ClF3N4O3/c1-33-12-20(31-13-33)16-9-10-17-21(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37)
InChIKeyAOMVCSGXIXOKEM-UHFFFAOYSA-N
MW524.89 g/mol
LogP6.16
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid (PubChem CID 73296101) has the molecular formula C26H16ClF3N4O3 and a molecular weight of 524.89 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid
PubChem CID73296101
Molecular FormulaC26H16ClF3N4O3
Molecular Weight524.89 g/mol
Exact Mass524.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid
SMILESCn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C26H16ClF3N4O3/c1-33-12-20(31-13-33)16-9-10-17-21(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37)
InChIKeyAOMVCSGXIXOKEM-UHFFFAOYSA-N
XLogP6.16
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.89
LogP ≤ 56.16
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-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid (CID 73296101) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid is Cn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid?
The InChIKey is AOMVCSGXIXOKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O3/c1-33-12-20(31-13-33)16-9-10-17-21(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid has a molecular weight of 524.89 g/mol, XLogP of 6.16, 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-(1-methylimidazol-4-yl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 73296101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).