8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline

C26H23F5N5+ — CID 156879888

About 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline

8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline (PubChem CID 156879888) has the molecular formula C26H23F5N5+ and a molecular weight of 500.50 g/mol. Its IUPAC name is 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline.

Molecular Properties

• Compound Name: 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline
• PubChem CID: 156879888
• Molecular Formula: C26H23F5N5+
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline
• SMILES: Fc1ccc(-c2c(C3(C(F)(F)F)CC3)nc([N+]34CCN(CC3)CC4)c3cc4[nH]ncc4cc23)cc1F
• InChI: InChI=1S/C26H23F5N5/c27-19-2-1-15(12-20(19)28)22-17-11-16-14-32-34-21(16)13-18(17)24(36-8-5-35(6-9-36)7-10-36)33-23(22)25(3-4-25)26(29,30)31/h1-2,11-14H,3-10H2,(H,32,34)/q+1
• InChIKey: GADFDPUQMAIVRR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline?

The IUPAC name of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline (CID 156879888) is 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline.

What is the SMILES notation for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline?

The canonical SMILES for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline is Fc1ccc(-c2c(C3(C(F)(F)F)CC3)nc([N+]34CCN(CC3)CC4)c3cc4[nH]ncc4cc23)cc1F.

What is the InChIKey of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline?

The InChIKey is GADFDPUQMAIVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N5/c27-19-2-1-15(12-20(19)28)22-17-11-16-14-32-34-21(16)13-18(17)24(36-8-5-35(6-9-36)7-10-36)33-23(22)25(3-4-25)26(29,30)31/h1-2,11-14H,3-10H2,(H,32,34)/q+1.

What are the key properties of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline?

8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline has a molecular weight of 500.50 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).