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

C15H8F3N3O4 — CID 169331034

IUPAC4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1C(=O)C(F)(F)F)C(=O)NC2=O
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)11(23)6-3-1-2-4-8(6)21-9(22)5-7-10(12(21)19)14(25)20-13(7)24/h1-5H,19H2,(H,20,24,25)
InChIKeyHZYQITTZYVBPCH-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.05
Rot. Bonds2

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

4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331034) has the molecular formula C15H8F3N3O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331034
Molecular FormulaC15H8F3N3O4
Molecular Weight351.24 g/mol
Exact Mass351.05
IUPAC Name4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1C(=O)C(F)(F)F)C(=O)NC2=O
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)11(23)6-3-1-2-4-8(6)21-9(22)5-7-10(12(21)19)14(25)20-13(7)24/h1-5H,19H2,(H,20,24,25)
InChIKeyHZYQITTZYVBPCH-UHFFFAOYSA-N
XLogP1.05
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.05
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-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 169329273
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 169329964
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331034) is 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccccc1C(=O)C(F)(F)F)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HZYQITTZYVBPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4/c16-15(17,18)11(23)6-3-1-2-4-8(6)21-9(22)5-7-10(12(21)19)14(25)20-13(7)24/h1-5H,19H2,(H,20,24,25).
What are the key properties of 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 351.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).