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

C29H24ClFN8O — CID 171614855

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

4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614855) has the molecular formula C29H24ClFN8O and a molecular weight of 555.02 g/mol. Its IUPAC name is 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614855
• Molecular Formula: C29H24ClFN8O
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)cc(Cl)c5O)nc4)c(C#N)cnc3[nH]2)cn1
• InChI: InChI=1S/C29H24ClFN8O/c1-37-12-19(11-35-37)25-7-23-27(18(8-32)10-34-29(23)36-25)16-2-3-26(33-9-16)38-14-21-6-22(15-38)39(21)13-17-4-20(31)5-24(30)28(17)40/h2-5,7,9-12,21-22,40H,6,13-15H2,1H3,(H,34,36)
• InChIKey: QAUYZLDQOGECBQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614855) is 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)cc(Cl)c5O)nc4)c(C#N)cnc3[nH]2)cn1.

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

The InChIKey is QAUYZLDQOGECBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN8O/c1-37-12-19(11-35-37)25-7-23-27(18(8-32)10-34-29(23)36-25)16-2-3-26(33-9-16)38-14-21-6-22(15-38)39(21)13-17-4-20(31)5-24(30)28(17)40/h2-5,7,9-12,21-22,40H,6,13-15H2,1H3,(H,34,36).

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

4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 555.02 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).