6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

C48H38F2N8O2 — CID 160546163

IUPAC6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCn1cc(-c2ccnc3c2C(=O)N(Cc2ccccc2)C3=O)c(-c2ccc(F)cc2)n1.Cn1cc(-c2ccnc3c2CN(Cc2ccccc2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17FN4O2.C24H21FN4/c1-28-14-19(21(27-28)16-7-9-17(25)10-8-16)18-11-12-26-22-20(18)23(30)29(24(22)31)13-15-5-3-2-4-6-15;1-28-14-22(24(27-28)18-7-9-19(25)10-8-18)20-11-12-26-23-16-29(15-21(20)23)13-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3;2-12,14H,13,15-16H2,1H3
InChIKeyQXLOAIQDIPTIRG-UHFFFAOYSA-N
MW796.88 g/mol
LogP8.89
Rot. Bonds8

About 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 160546163) has the molecular formula C48H38F2N8O2 and a molecular weight of 796.88 g/mol. Its IUPAC name is 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID160546163
Molecular FormulaC48H38F2N8O2
Molecular Weight796.88 g/mol
Exact Mass796.31
IUPAC Name6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCn1cc(-c2ccnc3c2C(=O)N(Cc2ccccc2)C3=O)c(-c2ccc(F)cc2)n1.Cn1cc(-c2ccnc3c2CN(Cc2ccccc2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17FN4O2.C24H21FN4/c1-28-14-19(21(27-28)16-7-9-17(25)10-8-16)18-11-12-26-22-20(18)23(30)29(24(22)31)13-15-5-3-2-4-6-15;1-28-14-22(24(27-28)18-7-9-19(25)10-8-18)20-11-12-26-23-16-29(15-21(20)23)13-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3;2-12,14H,13,15-16H2,1H3
InChIKeyQXLOAIQDIPTIRG-UHFFFAOYSA-N
XLogP8.89
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Related Compounds

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
US10301306, Example 65
CID 146012396
US10301306, Example 182
CID 146012504
US11597728, Example 423
CID 146480583
US11597728, Example 422
CID 146480716
US11597728, Example 226
CID 146480718
US11597728, Example 217
CID 159066177
N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 49770168
US11891387, Example 11
CID 156863514
US11891387, Example 19
CID 156863560
US11891387, Example 17
CID 166034962

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 160546163) is 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is Cn1cc(-c2ccnc3c2C(=O)N(Cc2ccccc2)C3=O)c(-c2ccc(F)cc2)n1.Cn1cc(-c2ccnc3c2CN(Cc2ccccc2)C3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is QXLOAIQDIPTIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2.C24H21FN4/c1-28-14-19(21(27-28)16-7-9-17(25)10-8-16)18-11-12-26-22-20(18)23(30)29(24(22)31)13-15-5-3-2-4-6-15;1-28-14-22(24(27-28)18-7-9-19(25)10-8-18)20-11-12-26-23-16-29(15-21(20)23)13-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3;2-12,14H,13,15-16H2,1H3.
What are the key properties of 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 796.88 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine;6-benzyl-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 160546163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).