methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid

C22H21F3N2O6 — CID 68682297

IUPACmethyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(OC)cn3)cc2)c(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O4.C2HF3O2/c1-13-15(10-19(26-13)20(23)25-3)11-21-16-6-4-14(5-7-16)18-9-8-17(24-2)12-22-18;3-2(4,5)1(6)7/h4-10,12,21H,11H2,1-3H3;(H,6,7)
InChIKeyZYWYPHOMBKIYTD-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.69
Rot. Bonds6

About methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68682297) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68682297
Molecular FormulaC22H21F3N2O6
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Namemethyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(OC)cn3)cc2)c(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O4.C2HF3O2/c1-13-15(10-19(26-13)20(23)25-3)11-21-16-6-4-14(5-7-16)18-9-8-17(24-2)12-22-18;3-2(4,5)1(6)7/h4-10,12,21H,11H2,1-3H3;(H,6,7)
InChIKeyZYWYPHOMBKIYTD-UHFFFAOYSA-N
XLogP4.69
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid (CID 68682297) is methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(CNc2ccc(-c3ccc(OC)cn3)cc2)c(C)o1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZYWYPHOMBKIYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.C2HF3O2/c1-13-15(10-19(26-13)20(23)25-3)11-21-16-6-4-14(5-7-16)18-9-8-17(24-2)12-22-18;3-2(4,5)1(6)7/h4-10,12,21H,11H2,1-3H3;(H,6,7).
What are the key properties of methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 466.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).