4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid

C21H13F3N4O2 — CID 66799685

IUPAC4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)14-3-1-4-15(11-14)26-19-16-5-2-10-25-18(16)17(27-28-19)12-6-8-13(9-7-12)20(29)30/h1-11H,(H,26,28)(H,29,30)
InChIKeyKIGKUGKKZSUZEC-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.15
Rot. Bonds4

About 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid

4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid (PubChem CID 66799685) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid
PubChem CID66799685
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)14-3-1-4-15(11-14)26-19-16-5-2-10-25-18(16)17(27-28-19)12-6-8-13(9-7-12)20(29)30/h1-11H,(H,26,28)(H,29,30)
InChIKeyKIGKUGKKZSUZEC-UHFFFAOYSA-N
XLogP5.15
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid (CID 66799685) is 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.
What is the InChIKey of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid?
The InChIKey is KIGKUGKKZSUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c22-21(23,24)14-3-1-4-15(11-14)26-19-16-5-2-10-25-18(16)17(27-28-19)12-6-8-13(9-7-12)20(29)30/h1-11H,(H,26,28)(H,29,30).
What are the key properties of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid?
4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid has a molecular weight of 410.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid is sourced from PubChem (CID 66799685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).