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

C18H17F3N4O3 — CID 169328885

IUPAC4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H17F3N4O3/c1-3-24(4-2)11-6-5-9(18(19,20)21)7-12(11)25-13(26)8-10-14(15(25)22)17(28)23-16(10)27/h5-8H,3-4,22H2,1-2H3,(H,23,27,28)
InChIKeySZTVBQFLLYKIIY-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.17
Rot. Bonds4

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

4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328885) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328885
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H17F3N4O3/c1-3-24(4-2)11-6-5-9(18(19,20)21)7-12(11)25-13(26)8-10-14(15(25)22)17(28)23-16(10)27/h5-8H,3-4,22H2,1-2H3,(H,23,27,28)
InChIKeySZTVBQFLLYKIIY-UHFFFAOYSA-N
XLogP2.17
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.17
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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
4-amino-5-[2-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329429
4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330571
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-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331161
4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326969
4-amino-5-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328333

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328885) is 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CCN(CC)c1ccc(C(F)(F)F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SZTVBQFLLYKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-3-24(4-2)11-6-5-9(18(19,20)21)7-12(11)25-13(26)8-10-14(15(25)22)17(28)23-16(10)27/h5-8H,3-4,22H2,1-2H3,(H,23,27,28).
What are the key properties of 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 394.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).