3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile

C14H7FN4O3 — CID 169326937

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C14H7FN4O3/c15-8-2-1-6(5-16)3-9(8)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h1-4H,17H2,(H,18,21,22)
InChIKeyLUKLNFZRNZTPDR-UHFFFAOYSA-N
MW298.23 g/mol
LogP0.31
Rot. Bonds1

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile (PubChem CID 169326937) has the molecular formula C14H7FN4O3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
PubChem CID169326937
Molecular FormulaC14H7FN4O3
Molecular Weight298.23 g/mol
Exact Mass298.05
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C14H7FN4O3/c15-8-2-1-6(5-16)3-9(8)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h1-4H,17H2,(H,18,21,22)
InChIKeyLUKLNFZRNZTPDR-UHFFFAOYSA-N
XLogP0.31
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.31
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-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 169329273
4-amino-5-[5-(dimethoxymethyl)-2-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331417
3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
CID 169330096
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-bromo-5-fluorobenzonitrile
CID 169331383
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330603
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile (CID 169326937) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile?
The InChIKey is LUKLNFZRNZTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN4O3/c15-8-2-1-6(5-16)3-9(8)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h1-4H,17H2,(H,18,21,22).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile has a molecular weight of 298.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 169326937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).