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

C16H7F3N4O4 — CID 169329273

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H7F3N4O4/c17-16(18,19)12(25)7-3-6(5-20)1-2-9(7)23-10(24)4-8-11(13(23)21)15(27)22-14(8)26/h1-4H,21H2,(H,22,26,27)
InChIKeyGSMDAVMWXIAUAS-UHFFFAOYSA-N
MW376.25 g/mol
LogP0.92
Rot. Bonds2

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile (PubChem CID 169329273) has the molecular formula C16H7F3N4O4 and a molecular weight of 376.25 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
PubChem CID169329273
Molecular FormulaC16H7F3N4O4
Molecular Weight376.25 g/mol
Exact Mass376.04
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H7F3N4O4/c17-16(18,19)12(25)7-3-6(5-20)1-2-9(7)23-10(24)4-8-11(13(23)21)15(27)22-14(8)26/h1-4H,21H2,(H,22,26,27)
InChIKeyGSMDAVMWXIAUAS-UHFFFAOYSA-N
XLogP0.92
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile (CID 169329273) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile is N#Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile?
The InChIKey is GSMDAVMWXIAUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N4O4/c17-16(18,19)12(25)7-3-6(5-20)1-2-9(7)23-10(24)4-8-11(13(23)21)15(27)22-14(8)26/h1-4H,21H2,(H,22,26,27).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile has a molecular weight of 376.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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)-3-(2,2,2-trifluoroacetyl)benzonitrile is sourced from PubChem (CID 169329273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).