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

C39H30FN7O — CID 171614856

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614856) has the molecular formula C39H30FN7O and a molecular weight of 631.72 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]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614856
• Molecular Formula: C39H30FN7O
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.25
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cc2nc3ccccc3cc12
• InChI: InChI=1S/C39H30FN7O/c1-22-10-25(13-35-31(22)12-23-4-2-3-5-33(23)44-35)34-15-32-38(27(16-41)18-43-39(32)45-34)24-6-9-37(42-17-24)46-20-29-14-30(21-46)47(29)19-26-11-28(40)7-8-36(26)48/h2-13,15,17-18,29-30,48H,14,19-21H2,1H3,(H,43,45)
• InChIKey: HZPSSOOVEGOEHX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 104.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614856) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cc2nc3ccccc3cc12.

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

The InChIKey is HZPSSOOVEGOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FN7O/c1-22-10-25(13-35-31(22)12-23-4-2-3-5-33(23)44-35)34-15-32-38(27(16-41)18-43-39(32)45-34)24-6-9-37(42-17-24)46-20-29-14-30(21-46)47(29)19-26-11-28(40)7-8-36(26)48/h2-13,15,17-18,29-30,48H,14,19-21H2,1H3,(H,43,45).

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]-2-(1-methylacridin-3-yl)-1H-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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 631.72 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-(1-methylacridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).