2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide

C32H30FN5O3 — CID 155415169

About 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide (PubChem CID 155415169) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide
• PubChem CID: 155415169
• Molecular Formula: C32H30FN5O3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide
• SMILES: CN1CCC(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3ccccn3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C32H30FN5O3/c1-37-16-13-21(14-17-37)20-5-7-22(8-6-20)26-11-9-23-19-38(32(41)29(23)35-26)30(25-18-24(33)10-12-27(25)39)31(40)36-28-4-2-3-15-34-28/h2-12,15,18,21,30,39H,13-14,16-17,19H2,1H3,(H,34,36,40)
• InChIKey: MYQXWXOIBPJPPV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide (CID 155415169) is 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide is CN1CCC(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3ccccn3)c3cc(F)ccc3O)C4)cc2)CC1.

What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide?

The InChIKey is MYQXWXOIBPJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-37-16-13-21(14-17-37)20-5-7-22(8-6-20)26-11-9-23-19-38(32(41)29(23)35-26)30(25-18-24(33)10-12-27(25)39)31(40)36-28-4-2-3-15-34-28/h2-12,15,18,21,30,39H,13-14,16-17,19H2,1H3,(H,34,36,40).

What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide?

2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide has a molecular weight of 551.62 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[2-[4-(1-methylpiperidin-4-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 155415169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).