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

C21H14F3N3O5 — CID 169329449

IUPAC4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(OCC(F)(F)F)cc(Oc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)10-31-13-6-11(7-14(8-13)32-12-4-2-1-3-5-12)27-16(28)9-15-17(18(27)25)20(30)26-19(15)29/h1-9H,10,25H2,(H,26,29,30)
InChIKeyZRZRPQTWZQWHAD-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.04
Rot. Bonds5

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

4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329449) has the molecular formula C21H14F3N3O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329449
Molecular FormulaC21H14F3N3O5
Molecular Weight445.35 g/mol
Exact Mass445.09
IUPAC Name4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(OCC(F)(F)F)cc(Oc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)10-31-13-6-11(7-14(8-13)32-12-4-2-1-3-5-12)27-16(28)9-15-17(18(27)25)20(30)26-19(15)29/h1-9H,10,25H2,(H,26,29,30)
InChIKeyZRZRPQTWZQWHAD-UHFFFAOYSA-N
XLogP3.04
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329185
4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328362
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-amino-5-[4-[(4-fluorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329906
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330485
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329449) is 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(OCC(F)(F)F)cc(Oc3ccccc3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ZRZRPQTWZQWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O5/c22-21(23,24)10-31-13-6-11(7-14(8-13)32-12-4-2-1-3-5-12)27-16(28)9-15-17(18(27)25)20(30)26-19(15)29/h1-9H,10,25H2,(H,26,29,30).
What are the key properties of 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 445.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).