4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C31H27FN8O2 — CID 171614706

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614706) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614706
• Molecular Formula: C31H27FN8O2
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.22
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2[nH]c(-c3cnn(C4COC4)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
• InChI: InChI=1S/C31H27FN8O2/c32-22-2-3-28(41)19(5-22)12-39-23-6-24(39)15-38(14-23)29-4-1-18(9-34-29)30-20(8-33)10-35-31-26(30)7-27(37-31)21-11-36-40(13-21)25-16-42-17-25/h1-5,7,9-11,13,23-25,41H,6,12,14-17H2,(H,35,37)
• InChIKey: GIYSBMNWRHPONV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 119.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.24
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-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614706) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]c(-c3cnn(C4COC4)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1.

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

The InChIKey is GIYSBMNWRHPONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c32-22-2-3-28(41)19(5-22)12-39-23-6-24(39)15-38(14-23)29-4-1-18(9-34-29)30-20(8-33)10-35-31-26(30)7-27(37-31)21-11-36-40(13-21)25-16-42-17-25/h1-5,7,9-11,13,23-25,41H,6,12,14-17H2,(H,35,37).

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

4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 562.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).