2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C33H30FN9O2 — CID 171614694

About 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614694) has the molecular formula C33H30FN9O2 and a molecular weight of 603.66 g/mol. Its IUPAC name is 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614694
• Molecular Formula: C33H30FN9O2
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.25
• IUPAC Name: 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CC(=O)N1CC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4[nH]3)cn2)C1
• InChI: InChI=1S/C33H30FN9O2/c1-19(44)40-17-27(18-40)43-14-23(12-38-43)29-8-28-32(22(9-35)11-37-33(28)39-29)20-2-5-31(36-10-20)41-15-25-7-26(16-41)42(25)13-21-6-24(34)3-4-30(21)45/h2-6,8,10-12,14,25-27,45H,7,13,15-18H2,1H3,(H,37,39)
• InChIKey: IVARYSJKVLXLQI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 130.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614694) is 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(=O)N1CC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4[nH]3)cn2)C1.

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

The InChIKey is IVARYSJKVLXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN9O2/c1-19(44)40-17-27(18-40)43-14-23(12-38-43)29-8-28-32(22(9-35)11-37-33(28)39-29)20-2-5-31(36-10-20)41-15-25-7-26(16-41)42(25)13-21-6-24(34)3-4-30(21)45/h2-6,8,10-12,14,25-27,45H,7,13,15-18H2,1H3,(H,37,39).

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

2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 603.66 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).