4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C28H23F2N9O — CID 171614696

About 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614696) has the molecular formula C28H23F2N9O and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614696
• Molecular Formula: C28H23F2N9O
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6Cc5cc(F)cc(F)c5O)cn4)c(C#N)cnc3[nH]2)cn1
• InChI: InChI=1S/C28H23F2N9O/c1-37-11-17(8-35-37)23-5-21-26(16(6-31)7-34-28(21)36-23)24-9-33-25(10-32-24)38-13-19-4-20(14-38)39(19)12-15-2-18(29)3-22(30)27(15)40/h2-3,5,7-11,19-20,40H,4,12-14H2,1H3,(H,34,36)
• InChIKey: WDEDSJYUBCCODQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 122.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614696) is 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6Cc5cc(F)cc(F)c5O)cn4)c(C#N)cnc3[nH]2)cn1.

What is the InChIKey of 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is WDEDSJYUBCCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9O/c1-37-11-17(8-35-37)23-5-21-26(16(6-31)7-34-28(21)36-23)24-9-33-25(10-32-24)38-13-19-4-20(14-38)39(19)12-15-2-18(29)3-22(30)27(15)40/h2-3,5,7-11,19-20,40H,4,12-14H2,1H3,(H,34,36).

What are the key properties of 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 539.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).