2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

C24H28F4N4O — CID 118561696

About 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 118561696) has the molecular formula C24H28F4N4O and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
• PubChem CID: 118561696
• Molecular Formula: C24H28F4N4O
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.22
• IUPAC Name: 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
• SMILES: NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
• InChI: InChI=1S/C24H28F4N4O/c25-17-3-1-16(2-4-17)14-32-19-15-31(12-5-18(19)21(30-32)24(26,27)28)20(33)13-22-6-9-23(29,10-7-22)11-8-22/h1-4H,5-15,29H2
• InChIKey: HRMXBGRPECGDEP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The IUPAC name of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 118561696) is 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

What is the SMILES notation for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The canonical SMILES for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.

What is the InChIKey of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The InChIKey is HRMXBGRPECGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O/c25-17-3-1-16(2-4-17)14-32-19-15-31(12-5-18(19)21(30-32)24(26,27)28)20(33)13-22-6-9-23(29,10-7-22)11-8-22/h1-4H,5-15,29H2.

What are the key properties of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 464.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 118561696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).