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

C19H8F5N3O4 — CID 169328362

IUPAC4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(Oc3c(F)c(F)c(F)c(F)c3F)c1)C(=O)NC2=O
InChIInChI=1S/C19H8F5N3O4/c20-11-12(21)14(23)16(15(24)13(11)22)31-7-3-1-2-6(4-7)27-9(28)5-8-10(17(27)25)19(30)26-18(8)29/h1-5H,25H2,(H,26,29,30)
InChIKeyLDEPTBGUJFEIET-UHFFFAOYSA-N
MW437.28 g/mol
LogP2.79
Rot. Bonds3

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

4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328362) has the molecular formula C19H8F5N3O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328362
Molecular FormulaC19H8F5N3O4
Molecular Weight437.28 g/mol
Exact Mass437.04
IUPAC Name4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(Oc3c(F)c(F)c(F)c(F)c3F)c1)C(=O)NC2=O
InChIInChI=1S/C19H8F5N3O4/c20-11-12(21)14(23)16(15(24)13(11)22)31-7-3-1-2-6(4-7)27-9(28)5-8-10(17(27)25)19(30)26-18(8)29/h1-5H,25H2,(H,26,29,30)
InChIKeyLDEPTBGUJFEIET-UHFFFAOYSA-N
XLogP2.79
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328362) is 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(Oc3c(F)c(F)c(F)c(F)c3F)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is LDEPTBGUJFEIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F5N3O4/c20-11-12(21)14(23)16(15(24)13(11)22)31-7-3-1-2-6(4-7)27-9(28)5-8-10(17(27)25)19(30)26-18(8)29/h1-5H,25H2,(H,26,29,30).
What are the key properties of 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 437.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).