3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

C21H24N8 — CID 170704838

About 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 170704838) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
• PubChem CID: 170704838
• Molecular Formula: C21H24N8
• Molecular Weight: 388.48 g/mol
• Exact Mass: 388.21
• IUPAC Name: 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
• SMILES: Cn1cc(-c2nc3nccc(N4CC5CCC(C4)N5C4CC(C#N)C4)c3[nH]2)cn1
• InChI: InChI=1S/C21H24N8/c1-27-10-14(9-24-27)20-25-19-18(4-5-23-21(19)26-20)28-11-15-2-3-16(12-28)29(15)17-6-13(7-17)8-22/h4-5,9-10,13,15-17H,2-3,6-7,11-12H2,1H3,(H,23,25,26)
• InChIKey: BEVJXWJJAHXPIK-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 89.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.48
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 170704838) is 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2nc3nccc(N4CC5CCC(C4)N5C4CC(C#N)C4)c3[nH]2)cn1.

What is the InChIKey of 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?

The InChIKey is BEVJXWJJAHXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-27-10-14(9-24-27)20-25-19-18(4-5-23-21(19)26-20)28-11-15-2-3-16(12-28)29(15)17-6-13(7-17)8-22/h4-5,9-10,13,15-17H,2-3,6-7,11-12H2,1H3,(H,23,25,26).

What are the key properties of 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?

3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 170704838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).