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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C38H33FN8O4S — CID 171614780

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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614780) has the molecular formula C38H33FN8O4S and a molecular weight of 716.80 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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614780
• Molecular Formula: C38H33FN8O4S
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.23
• 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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4COC4)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C38H33FN8O4S/c1-23-2-6-32(7-3-23)52(49,50)47-34(27-16-43-46(18-27)31-21-51-22-31)12-33-37(26(13-40)15-42-38(33)47)24-4-9-36(41-14-24)44-19-29-11-30(20-44)45(29)17-25-10-28(39)5-8-35(25)48/h2-10,12,14-16,18,29-31,48H,11,17,19-22H2,1H3
• InChIKey: HNKTTZDSEZQVGU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 142.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614780) 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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4COC4)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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is HNKTTZDSEZQVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O4S/c1-23-2-6-32(7-3-23)52(49,50)47-34(27-16-43-46(18-27)31-21-51-22-31)12-33-37(26(13-40)15-42-38(33)47)24-4-9-36(41-14-24)44-19-29-11-30(20-44)45(29)17-25-10-28(39)5-8-35(25)48/h2-10,12,14-16,18,29-31,48H,11,17,19-22H2,1H3.

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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 716.80 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).