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

C31H28FN9O — CID 171614723

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

2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614723) has the molecular formula C31H28FN9O and a molecular weight of 561.63 g/mol. Its IUPAC name is 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614723
• Molecular Formula: C31H28FN9O
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2[nH]c(-c3cnn(C4CNC4)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
• InChI: InChI=1S/C31H28FN9O/c32-22-2-3-28(42)19(5-22)14-40-23-6-24(40)17-39(16-23)29-4-1-18(9-35-29)30-20(8-33)10-36-31-26(30)7-27(38-31)21-11-37-41(15-21)25-12-34-13-25/h1-5,7,9-11,15,23-25,34,42H,6,12-14,16-17H2,(H,36,38)
• InChIKey: BCVFTPGLEJWDIX-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 121.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614723) is 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]c(-c3cnn(C4CNC4)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1.

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

The InChIKey is BCVFTPGLEJWDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O/c32-22-2-3-28(42)19(5-22)14-40-23-6-24(40)17-39(16-23)29-4-1-18(9-35-29)30-20(8-33)10-36-31-26(30)7-27(38-31)21-11-37-41(15-21)25-12-34-13-25/h1-5,7,9-11,15,23-25,34,42H,6,12-14,16-17H2,(H,36,38).

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

2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 561.63 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).