3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C22H16F3N3O4 — CID 117075324

IUPAC3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-n2ncc3ccc(Nc4ccccc4)cc32)c1
InChIInChI=1S/C20H15N3O2.C2HF3O2/c24-20(25)14-5-4-8-18(11-14)23-19-12-17(10-9-15(19)13-21-23)22-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-13,22H,(H,24,25);(H,6,7)
InChIKeyBIGWRTJKLLTHGH-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.10
Rot. Bonds4

About 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 117075324) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID117075324
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-n2ncc3ccc(Nc4ccccc4)cc32)c1
InChIInChI=1S/C20H15N3O2.C2HF3O2/c24-20(25)14-5-4-8-18(11-14)23-19-12-17(10-9-15(19)13-21-23)22-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-13,22H,(H,24,25);(H,6,7)
InChIKeyBIGWRTJKLLTHGH-UHFFFAOYSA-N
XLogP5.10
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 117075324) is 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(-n2ncc3ccc(Nc4ccccc4)cc32)c1.
What is the InChIKey of 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BIGWRTJKLLTHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C2HF3O2/c24-20(25)14-5-4-8-18(11-14)23-19-12-17(10-9-15(19)13-21-23)22-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-13,22H,(H,24,25);(H,6,7).
What are the key properties of 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).