4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H14F3N3O5 — CID 169331408

IUPAC4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C21H14F3N3O5/c1-31-11-3-5-12(6-4-11)32-15-7-2-10(21(22,23)24)8-14(15)27-16(28)9-13-17(18(27)25)20(30)26-19(13)29/h2-9H,25H2,1H3,(H,26,29,30)
InChIKeyOEOHXJMJVYTJPS-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.12
Rot. Bonds4

About 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331408) has the molecular formula C21H14F3N3O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331408
Molecular FormulaC21H14F3N3O5
Molecular Weight445.35 g/mol
Exact Mass445.09
IUPAC Name4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C21H14F3N3O5/c1-31-11-3-5-12(6-4-11)32-15-7-2-10(21(22,23)24)8-14(15)27-16(28)9-13-17(18(27)25)20(30)26-19(13)29/h2-9H,25H2,1H3,(H,26,29,30)
InChIKeyOEOHXJMJVYTJPS-UHFFFAOYSA-N
XLogP3.12
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331408) is 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1ccc(Oc2ccc(C(F)(F)F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is OEOHXJMJVYTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O5/c1-31-11-3-5-12(6-4-11)32-15-7-2-10(21(22,23)24)8-14(15)27-16(28)9-13-17(18(27)25)20(30)26-19(13)29/h2-9H,25H2,1H3,(H,26,29,30).
What are the key properties of 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 445.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).