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

C16H12F3N3O4 — CID 169329185

IUPAC4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O4/c1-7-2-3-9(10(4-7)26-6-16(17,18)19)22-11(23)5-8-12(13(22)20)15(25)21-14(8)24/h2-5H,6,20H2,1H3,(H,21,24,25)
InChIKeySKIKTPWPYFGGNT-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.55
Rot. Bonds3

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

4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329185) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329185
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O4/c1-7-2-3-9(10(4-7)26-6-16(17,18)19)22-11(23)5-8-12(13(22)20)15(25)21-14(8)24/h2-5H,6,20H2,1H3,(H,21,24,25)
InChIKeySKIKTPWPYFGGNT-UHFFFAOYSA-N
XLogP1.55
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329449
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329185) is 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SKIKTPWPYFGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-7-2-3-9(10(4-7)26-6-16(17,18)19)22-11(23)5-8-12(13(22)20)15(25)21-14(8)24/h2-5H,6,20H2,1H3,(H,21,24,25).
What are the key properties of 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 367.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).