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

C21H12F3N4O2- — CID 154379137

IUPAC4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
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)/p-1
InChIKeyKIGKUGKKZSUZEC-UHFFFAOYSA-M
MW409.35 g/mol
LogP3.82
Rot. Bonds4

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

4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (PubChem CID 154379137) has the molecular formula C21H12F3N4O2- and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
PubChem CID154379137
Molecular FormulaC21H12F3N4O2-
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
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)/p-1
InChIKeyKIGKUGKKZSUZEC-UHFFFAOYSA-M
XLogP3.82
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate with MolForge

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Related Compounds

CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 44631910
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175737
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
2-(4-(quinoxalin-6-yl)-1-o-tolyl-3-(trifluoromethyl)-1H-pyrazol-5-ylamino)benzoic acid
CID 52948788
2-(3-ethyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52948995
5-Anilinobenzo[h][1,6]naphthyridine-8-carboxylic acid
CID 50942725

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
The IUPAC name of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (CID 154379137) is 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.
What is the SMILES notation for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
The canonical SMILES for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate 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]benzoate?
The InChIKey is KIGKUGKKZSUZEC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate has a molecular weight of 409.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate is sourced from PubChem (CID 154379137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).