4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H27FN8O4 — CID 139313370

About 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 139313370) has the molecular formula C28H27FN8O4 and a molecular weight of 558.57 g/mol. Its IUPAC name is 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 139313370
• Molecular Formula: C28H27FN8O4
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ncc(C(=O)N2C3CC2CN(c2cnc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
• InChI: InChI=1S/C28H27FN8O4/c1-28(2,39)15-41-20-6-21(25-17(7-30)9-34-36(25)14-20)23-10-32-24(11-31-23)35-12-18-5-19(13-35)37(18)27(38)16-4-22(29)26(40-3)33-8-16/h4,6,8-11,14,18-19,39H,5,12-13,15H2,1-3H3
• InChIKey: UQBZQVIWEAJAQC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 142.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 139313370) is 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ncc(C(=O)N2C3CC2CN(c2cnc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F.

What is the InChIKey of 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is UQBZQVIWEAJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O4/c1-28(2,39)15-41-20-6-21(25-17(7-30)9-34-36(25)14-20)23-10-32-24(11-31-23)35-12-18-5-19(13-35)37(18)27(38)16-4-22(29)26(40-3)33-8-16/h4,6,8-11,14,18-19,39H,5,12-13,15H2,1-3H3.

What are the key properties of 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 558.57 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-(5-fluoro-6-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 139313370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).