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

C15H9F4N3O4 — CID 169327185

IUPAC4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1)C(=O)NC2=O
InChIInChI=1S/C15H9F4N3O4/c16-14(17)15(18,19)26-7-3-1-6(2-4-7)22-9(23)5-8-10(11(22)20)13(25)21-12(8)24/h1-5,14H,20H2,(H,21,24,25)
InChIKeyRUVHTYQQSZLWFE-UHFFFAOYSA-N
MW371.25 g/mol
LogP1.54
Rot. Bonds4

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

4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327185) has the molecular formula C15H9F4N3O4 and a molecular weight of 371.25 g/mol. Its IUPAC name is 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327185
Molecular FormulaC15H9F4N3O4
Molecular Weight371.25 g/mol
Exact Mass371.05
IUPAC Name4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1)C(=O)NC2=O
InChIInChI=1S/C15H9F4N3O4/c16-14(17)15(18,19)26-7-3-1-6(2-4-7)22-9(23)5-8-10(11(22)20)13(25)21-12(8)24/h1-5,14H,20H2,(H,21,24,25)
InChIKeyRUVHTYQQSZLWFE-UHFFFAOYSA-N
XLogP1.54
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330416
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[4-[(4-fluorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329906
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326969
4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329403

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327185) is 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is RUVHTYQQSZLWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O4/c16-14(17)15(18,19)26-7-3-1-6(2-4-7)22-9(23)5-8-10(11(22)20)13(25)21-12(8)24/h1-5,14H,20H2,(H,21,24,25).
What are the key properties of 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 371.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).