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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Related Compounds

3-(5-anilinopyrazolo[3,4-b]pyridin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 117076338
3-(5-iodoindazol-1-yl)benzoic acid
CID 57432097
3-[[1-(4-fluorophenyl)indazol-5-yl]carbamoyl]benzoic acid
CID 91433209
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
1-[3-(trifluoromethyl)phenyl]indazole
CID 21044942
2-(3-indazol-1-ylphenyl)acetic acid
CID 82513907
4-indazol-1-yl-3-methylbenzoic acid
CID 62120447
N-[1-(1-methylpyrazol-4-yl)indazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 175755920
[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117076290
3,5-difluoro-4-indazol-1-ylbenzoic acid
CID 63075994
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-(4-acetylanilino)benzoic acid
CID 11184397

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).