2-[1-(cyanomethyl)pyrazol-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

C37H30FN9O3S — CID 171614693

About 2-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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 171614693) has the molecular formula C37H30FN9O3S and a molecular weight of 699.77 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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: 171614693
• Molecular Formula: C37H30FN9O3S
• Molecular Weight: 699.77 g/mol
• Exact Mass: 699.22
• IUPAC Name: 2-[1-(cyanomethyl)pyrazol-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(-c3cnn(CC#N)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C37H30FN9O3S/c1-23-2-6-31(7-3-23)51(49,50)47-33(27-18-43-45(19-27)11-10-39)14-32-36(26(15-40)17-42-37(32)47)24-4-9-35(41-16-24)44-21-29-13-30(22-44)46(29)20-25-12-28(38)5-8-34(25)48/h2-9,12,14,16-19,29-30,48H,11,13,20-22H2,1H3
• InChIKey: ODIIURDUSGYUKP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 156.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.77
LogP ≤ 5	5.21
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 2-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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 171614693) is 2-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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(-c3cnn(CC#N)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1.

What is the InChIKey of 2-[1-(cyanomethyl)pyrazol-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 ODIIURDUSGYUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN9O3S/c1-23-2-6-31(7-3-23)51(49,50)47-33(27-18-43-45(19-27)11-10-39)14-32-36(26(15-40)17-42-37(32)47)24-4-9-35(41-16-24)44-21-29-13-30(22-44)46(29)20-25-12-28(38)5-8-34(25)48/h2-9,12,14,16-19,29-30,48H,11,13,20-22H2,1H3.

What are the key properties of 2-[1-(cyanomethyl)pyrazol-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-[1-(cyanomethyl)pyrazol-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 699.77 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyanomethyl)pyrazol-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 171614693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).