6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile

C21H21F3N8O2 — CID 177313248

About 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile

6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile (PubChem CID 177313248) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile
• PubChem CID: 177313248
• Molecular Formula: C21H21F3N8O2
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.17
• IUPAC Name: 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile
• SMILES: N#Cc1nn(-c2ccn[nH]2)c2nc(N3C4CCC3COC4)cc(N3CCOCC3C(F)(F)F)c12
• InChI: InChI=1S/C21H21F3N8O2/c22-21(23,24)16-11-33-6-5-30(16)15-7-18(31-12-1-2-13(31)10-34-9-12)27-20-19(15)14(8-25)29-32(20)17-3-4-26-28-17/h3-4,7,12-13,16H,1-2,5-6,9-11H2,(H,26,28)
• InChIKey: UAPLHOXBUYADHK-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 108.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile?

The IUPAC name of 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile (CID 177313248) is 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile?

The canonical SMILES for 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile is N#Cc1nn(-c2ccn[nH]2)c2nc(N3C4CCC3COC4)cc(N3CCOCC3C(F)(F)F)c12.

What is the InChIKey of 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile?

The InChIKey is UAPLHOXBUYADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c22-21(23,24)16-11-33-6-5-30(16)15-7-18(31-12-1-2-13(31)10-34-9-12)27-20-19(15)14(8-25)29-32(20)17-3-4-26-28-17/h3-4,7,12-13,16H,1-2,5-6,9-11H2,(H,26,28).

What are the key properties of 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile?

6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile has a molecular weight of 474.45 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)morpholin-4-yl]pyrazolo[5,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 177313248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).