4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C25H19F3N4O3 — CID 71149494

IUPAC4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(-c3ccncc3)ccnc2CN1CCc1ccnc2ccccc12
InChIInChI=1S/C23H18N4O.C2HF3O2/c28-23-22-19(16-5-10-24-11-6-16)8-13-26-21(22)15-27(23)14-9-17-7-12-25-20-4-2-1-3-18(17)20;3-2(4,5)1(6)7/h1-8,10-13H,9,14-15H2;(H,6,7)
InChIKeyJHXFLNYORKETQO-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.52
Rot. Bonds4

About 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 71149494) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID71149494
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(-c3ccncc3)ccnc2CN1CCc1ccnc2ccccc12
InChIInChI=1S/C23H18N4O.C2HF3O2/c28-23-22-19(16-5-10-24-11-6-16)8-13-26-21(22)15-27(23)14-9-17-7-12-25-20-4-2-1-3-18(17)20;3-2(4,5)1(6)7/h1-8,10-13H,9,14-15H2;(H,6,7)
InChIKeyJHXFLNYORKETQO-UHFFFAOYSA-N
XLogP4.52
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 71149494) is 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(-c3ccncc3)ccnc2CN1CCc1ccnc2ccccc12.
What is the InChIKey of 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JHXFLNYORKETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O.C2HF3O2/c28-23-22-19(16-5-10-24-11-6-16)8-13-26-21(22)15-27(23)14-9-17-7-12-25-20-4-2-1-3-18(17)20;3-2(4,5)1(6)7/h1-8,10-13H,9,14-15H2;(H,6,7).
What are the key properties of 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).