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

C29H26FN7OS — CID 171614759

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614759) has the molecular formula C29H26FN7OS and a molecular weight of 539.64 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-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614759
• Molecular Formula: C29H26FN7OS
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.19
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CC1(c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)NC=CS1
• InChI: InChI=1S/C29H26FN7OS/c1-29(34-6-7-39-29)25-10-23-27(19(11-31)13-33-28(23)35-25)17-2-5-26(32-12-17)36-15-21-9-22(16-36)37(21)14-18-8-20(30)3-4-24(18)38/h2-8,10,12-13,21-22,34,38H,9,14-16H2,1H3,(H,33,35)
• InChIKey: ZUFFYBAADWRZTG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 104.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614759) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC1(c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)NC=CS1.

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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is ZUFFYBAADWRZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7OS/c1-29(34-6-7-39-29)25-10-23-27(19(11-31)13-33-28(23)35-25)17-2-5-26(32-12-17)36-15-21-9-22(16-36)37(21)14-18-8-20(30)3-4-24(18)38/h2-8,10,12-13,21-22,34,38H,9,14-16H2,1H3,(H,33,35).

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-(2-methyl-3H-1,3-thiazol-2-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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methyl-3H-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).