methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate

C22H15F3N4O2 — CID 56948179

IUPACmethyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1
InChIInChI=1S/C22H15F3N4O2/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,27,29)
InChIKeyLESLSVBAXKBQLM-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.24
Rot. Bonds4

About methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate

methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate (PubChem CID 56948179) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate
PubChem CID56948179
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1
InChIInChI=1S/C22H15F3N4O2/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,27,29)
InChIKeyLESLSVBAXKBQLM-UHFFFAOYSA-N
XLogP5.24
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate (CID 56948179) is methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1.
What is the InChIKey of methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate?
The InChIKey is LESLSVBAXKBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,27,29).
What are the key properties of methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate?
methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate has a molecular weight of 424.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate is sourced from PubChem (CID 56948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).