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

C20H11F4N3O3 — CID 169327839

IUPAC4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(-c3ccc(F)c(C(F)(F)F)c3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H11F4N3O3/c21-14-6-3-10(7-13(14)20(22,23)24)9-1-4-11(5-2-9)27-15(28)8-12-16(17(27)25)19(30)26-18(12)29/h1-8H,25H2,(H,26,29,30)
InChIKeyBXWCQYIXZYCKHU-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.13
Rot. Bonds2

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

4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327839) has the molecular formula C20H11F4N3O3 and a molecular weight of 417.32 g/mol. Its IUPAC name is 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327839
Molecular FormulaC20H11F4N3O3
Molecular Weight417.32 g/mol
Exact Mass417.07
IUPAC Name4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(-c3ccc(F)c(C(F)(F)F)c3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H11F4N3O3/c21-14-6-3-10(7-13(14)20(22,23)24)9-1-4-11(5-2-9)27-15(28)8-12-16(17(27)25)19(30)26-18(12)29/h1-8H,25H2,(H,26,29,30)
InChIKeyBXWCQYIXZYCKHU-UHFFFAOYSA-N
XLogP3.13
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
4-amino-5-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328618
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
CID 169329339
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331621
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327839) is 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(-c3ccc(F)c(C(F)(F)F)c3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BXWCQYIXZYCKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3O3/c21-14-6-3-10(7-13(14)20(22,23)24)9-1-4-11(5-2-9)27-15(28)8-12-16(17(27)25)19(30)26-18(12)29/h1-8H,25H2,(H,26,29,30).
What are the key properties of 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 417.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).