4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane

C29H34F2N4O3 — CID 144913251

About 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane

4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane (PubChem CID 144913251) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane.

Molecular Properties

• Compound Name: 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane
• PubChem CID: 144913251
• Molecular Formula: C29H34F2N4O3
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.26
• IUPAC Name: 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane
• SMILES: CC.CN1CCC(C)(O)CC1.O=Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
• InChI: InChI=1S/C20H13F2N3O2.C7H15NO.C2H6/c21-13-2-1-3-14(22)18(13)15-8-16(19-17(25-15)9-23-20(19)27)24-12-6-4-11(10-26)5-7-12;1-7(9)3-5-8(2)6-4-7;1-2/h1-8,10H,9H2,(H,23,27)(H,24,25);9H,3-6H2,1-2H3;1-2H3
• InChIKey: UBIGHOCRJNPYNE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane?

The IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane (CID 144913251) is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane.

What is the SMILES notation for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane?

The canonical SMILES for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane is CC.CN1CCC(C)(O)CC1.O=Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.

What is the InChIKey of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane?

The InChIKey is UBIGHOCRJNPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2.C7H15NO.C2H6/c21-13-2-1-3-14(22)18(13)15-8-16(19-17(25-15)9-23-20(19)27)24-12-6-4-11(10-26)5-7-12;1-7(9)3-5-8(2)6-4-7;1-2/h1-8,10H,9H2,(H,23,27)(H,24,25);9H,3-6H2,1-2H3;1-2H3.

What are the key properties of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane?

4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane has a molecular weight of 524.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]benzaldehyde;1,4-dimethylpiperidin-4-ol;ethane is sourced from PubChem (CID 144913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).