4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H9F6N3O4 — CID 169331161

IUPAC4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)ccc1Oc1c(F)cc(C(F)(F)F)cc1F)C(=O)NC2=O
InChIInChI=1S/C20H9F6N3O4/c21-8-1-2-13(33-16-10(22)3-7(4-11(16)23)20(24,25)26)12(5-8)29-14(30)6-9-15(17(29)27)19(32)28-18(9)31/h1-6H,27H2,(H,28,31,32)
InChIKeySDKVZMABWVZHGG-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.53
Rot. Bonds3

About 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331161) has the molecular formula C20H9F6N3O4 and a molecular weight of 469.30 g/mol. Its IUPAC name is 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331161
Molecular FormulaC20H9F6N3O4
Molecular Weight469.30 g/mol
Exact Mass469.05
IUPAC Name4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)ccc1Oc1c(F)cc(C(F)(F)F)cc1F)C(=O)NC2=O
InChIInChI=1S/C20H9F6N3O4/c21-8-1-2-13(33-16-10(22)3-7(4-11(16)23)20(24,25)26)12(5-8)29-14(30)6-9-15(17(29)27)19(32)28-18(9)31/h1-6H,27H2,(H,28,31,32)
InChIKeySDKVZMABWVZHGG-UHFFFAOYSA-N
XLogP3.53
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.53
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-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329441
4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330571
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169329740

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331161) is 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(F)ccc1Oc1c(F)cc(C(F)(F)F)cc1F)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SDKVZMABWVZHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F6N3O4/c21-8-1-2-13(33-16-10(22)3-7(4-11(16)23)20(24,25)26)12(5-8)29-14(30)6-9-15(17(29)27)19(32)28-18(9)31/h1-6H,27H2,(H,28,31,32).
What are the key properties of 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 469.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).