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

C27H22F3N3O4 — CID 71149402

IUPAC4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccnc3c2CN(CCc2ccc4ccccc4n2)C3=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N3O2.C2HF3O2/c1-30-20-10-7-17(8-11-20)21-12-14-26-24-22(21)16-28(25(24)29)15-13-19-9-6-18-4-2-3-5-23(18)27-19;3-2(4,5)1(6)7/h2-12,14H,13,15-16H2,1H3;(H,6,7)
InChIKeyTZQXAPMRHQCASW-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.14
Rot. Bonds5

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

4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 71149402) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid
PubChem CID71149402
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccnc3c2CN(CCc2ccc4ccccc4n2)C3=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21N3O2.C2HF3O2/c1-30-20-10-7-17(8-11-20)21-12-14-26-24-22(21)16-28(25(24)29)15-13-19-9-6-18-4-2-3-5-23(18)27-19;3-2(4,5)1(6)7/h2-12,14H,13,15-16H2,1H3;(H,6,7)
InChIKeyTZQXAPMRHQCASW-UHFFFAOYSA-N
XLogP5.14
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 89314281
6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136618015
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-(3-fluoro-5-methoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149822
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
4-propan-2-yloxy-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149748
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
4-(2-methyl-1,3-thiazol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149492
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
2-[2-[4-(4-fluorophenyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]quinoline
CID 71152387
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid (CID 71149402) is 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccnc3c2CN(CCc2ccc4ccccc4n2)C3=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is TZQXAPMRHQCASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2.C2HF3O2/c1-30-20-10-7-17(8-11-20)21-12-14-26-24-22(21)16-28(25(24)29)15-13-19-9-6-18-4-2-3-5-23(18)27-19;3-2(4,5)1(6)7/h2-12,14H,13,15-16H2,1H3;(H,6,7).
What are the key properties of 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid?
4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 509.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).