1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone

C28H29F3N8O2 — CID 118396129

About 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone

1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone (PubChem CID 118396129) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
• PubChem CID: 118396129
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
• SMILES: CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cc6cccnc6n5)CC4)c3C2)cn1
• InChI: InChI=1S/C28H29F3N8O2/c1-2-41-27-33-14-20(15-34-27)38-9-7-21-22(17-38)24(6-5-23(21)28(29,30)31)36-10-12-37(13-11-36)25(40)18-39-16-19-4-3-8-32-26(19)35-39/h3-6,8,14-16H,2,7,9-13,17-18H2,1H3
• InChIKey: ICCCQIIVEGZJBG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The IUPAC name of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone (CID 118396129) is 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone.

What is the SMILES notation for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The canonical SMILES for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone is CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cc6cccnc6n5)CC4)c3C2)cn1.

What is the InChIKey of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The InChIKey is ICCCQIIVEGZJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-2-41-27-33-14-20(15-34-27)38-9-7-21-22(17-38)24(6-5-23(21)28(29,30)31)36-10-12-37(13-11-36)25(40)18-39-16-19-4-3-8-32-26(19)35-39/h3-6,8,14-16H,2,7,9-13,17-18H2,1H3.

What are the key properties of 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone has a molecular weight of 566.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone is sourced from PubChem (CID 118396129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).