4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile

C15H7F3N4O3 — CID 169326868

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(F)(F)F
InChIInChI=1S/C15H7F3N4O3/c16-15(17,18)9-3-7(2-1-6(9)5-19)22-10(23)4-8-11(12(22)20)14(25)21-13(8)24/h1-4H,20H2,(H,21,24,25)
InChIKeyXJLGFDYIJKSWIX-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.19
Rot. Bonds1

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 169326868) has the molecular formula C15H7F3N4O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID169326868
Molecular FormulaC15H7F3N4O3
Molecular Weight348.24 g/mol
Exact Mass348.05
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(F)(F)F
InChIInChI=1S/C15H7F3N4O3/c16-15(17,18)9-3-7(2-1-6(9)5-19)22-10(23)4-8-11(12(22)20)14(25)21-13(8)24/h1-4H,20H2,(H,21,24,25)
InChIKeyXJLGFDYIJKSWIX-UHFFFAOYSA-N
XLogP1.19
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.19
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-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
CID 169329692
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327206
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330755
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(1-methylindol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328611

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile (CID 169326868) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(F)(F)F.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XJLGFDYIJKSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N4O3/c16-15(17,18)9-3-7(2-1-6(9)5-19)22-10(23)4-8-11(12(22)20)14(25)21-13(8)24/h1-4H,20H2,(H,21,24,25).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 348.24 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).