2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C37H33FN6O4S — CID 171614826

About 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614826) has the molecular formula C37H33FN6O4S and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614826
• Molecular Formula: C37H33FN6O4S
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.23
• IUPAC Name: 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(C3=CCOCC3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C37H33FN6O4S/c1-23-2-6-31(7-3-23)49(46,47)44-33(24-10-12-48-13-11-24)16-32-36(27(17-39)19-41-37(32)44)25-4-9-35(40-18-25)42-21-29-15-30(22-42)43(29)20-26-14-28(38)5-8-34(26)45/h2-10,14,16,18-19,29-30,45H,11-13,15,20-22H2,1H3
• InChIKey: QARRAGBBJWWJEZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614826) is 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(C3=CCOCC3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1.

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

The InChIKey is QARRAGBBJWWJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O4S/c1-23-2-6-31(7-3-23)49(46,47)44-33(24-10-12-48-13-11-24)16-32-36(27(17-39)19-41-37(32)44)25-4-9-35(40-18-25)42-21-29-15-30(22-42)43(29)20-26-14-28(38)5-8-34(26)45/h2-10,14,16,18-19,29-30,45H,11-13,15,20-22H2,1H3.

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

2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 676.77 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).