2-[1-(1-acetylpiperidin-4-yl)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

C42H40FN9O4S — CID 171614769

About 2-[1-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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 171614769) has the molecular formula C42H40FN9O4S and a molecular weight of 785.91 g/mol. Its IUPAC name is 2-[1-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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: 171614769
• Molecular Formula: C42H40FN9O4S
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.29
• IUPAC Name: 2-[1-(1-acetylpiperidin-4-yl)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: CC(=O)N1CCC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1
• InChI: InChI=1S/C42H40FN9O4S/c1-26-3-7-36(8-4-26)57(55,56)52-38(31-21-47-51(23-31)33-11-13-48(14-12-33)27(2)53)17-37-41(30(18-44)20-46-42(37)52)28-5-10-40(45-19-28)49-24-34-16-35(25-49)50(34)22-29-15-32(43)6-9-39(29)54/h3-10,15,17,19-21,23,33-35,54H,11-14,16,22,24-25H2,1-2H3
• InChIKey: XQXSPSVFTLJPNC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 153.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	5.87
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-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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 171614769) is 2-[1-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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 CC(=O)N1CCC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1.

What is the InChIKey of 2-[1-(1-acetylpiperidin-4-yl)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 XQXSPSVFTLJPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN9O4S/c1-26-3-7-36(8-4-26)57(55,56)52-38(31-21-47-51(23-31)33-11-13-48(14-12-33)27(2)53)17-37-41(30(18-44)20-46-42(37)52)28-5-10-40(45-19-28)49-24-34-16-35(25-49)50(34)22-29-15-32(43)6-9-39(29)54/h3-10,15,17,19-21,23,33-35,54H,11-14,16,22,24-25H2,1-2H3.

What are the key properties of 2-[1-(1-acetylpiperidin-4-yl)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-(1-acetylpiperidin-4-yl)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 785.91 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-acetylpiperidin-4-yl)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 171614769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).