4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C38H35FN8O3S — CID 171614726

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614726) has the molecular formula C38H35FN8O3S and a molecular weight of 702.82 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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614726
• Molecular Formula: C38H35FN8O3S
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.25
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(C(C)C)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C38H35FN8O3S/c1-23(2)46-20-28(18-43-46)34-14-33-37(27(15-40)17-42-38(33)47(34)51(49,50)32-8-4-24(3)5-9-32)25-6-11-36(41-16-25)44-21-30-13-31(22-44)45(30)19-26-12-29(39)7-10-35(26)48/h4-12,14,16-18,20,23,30-31,48H,13,19,21-22H2,1-3H3
• InChIKey: RAVSYJJIXNZLGW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614726) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C(C)C)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1.

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

The InChIKey is RAVSYJJIXNZLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN8O3S/c1-23(2)46-20-28(18-43-46)34-14-33-37(27(15-40)17-42-38(33)47(34)51(49,50)32-8-4-24(3)5-9-32)25-6-11-36(41-16-25)44-21-30-13-31(22-44)45(30)19-26-12-29(39)7-10-35(26)48/h4-12,14,16-18,20,23,30-31,48H,13,19,21-22H2,1-3H3.

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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 702.82 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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]-1-(4-methylphenyl)sulfonyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).