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

C29H24FN7O2 — CID 171614974

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614974) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 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-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614974
• Molecular Formula: C29H24FN7O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.20
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1cnc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)o1
• InChI: InChI=1S/C29H24FN7O2/c1-16-10-34-29(39-16)24-8-23-27(19(9-31)12-33-28(23)35-24)17-2-5-26(32-11-17)36-14-21-7-22(15-36)37(21)13-18-6-20(30)3-4-25(18)38/h2-6,8,10-12,21-22,38H,7,13-15H2,1H3,(H,33,35)
• InChIKey: NMMDYHMDSGSOMY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 118.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614974) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1cnc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)o1.

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

The InChIKey is NMMDYHMDSGSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2/c1-16-10-34-29(39-16)24-8-23-27(19(9-31)12-33-28(23)35-24)17-2-5-26(32-11-17)36-14-21-7-22(15-36)37(21)13-18-6-20(30)3-4-25(18)38/h2-6,8,10-12,21-22,38H,7,13-15H2,1H3,(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-(5-methyl-1,3-oxazol-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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 521.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 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-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).