2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C28H34F3N7O2 — CID 118396123

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396123) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118396123
• Molecular Formula: C28H34F3N7O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C28H34F3N7O2/c1-5-40-27-32-13-21(14-33-27)35-9-8-22-23(16-35)25(7-6-24(22)28(29,30)31)36-10-11-37(20(4)15-36)26(39)17-38-19(3)12-18(2)34-38/h6-7,12-14,20H,5,8-11,15-17H2,1-4H3/t20-/m0/s1
• InChIKey: ZXDFJXADENXEIA-FQEVSTJZSA-N
• XLogP: 4.01
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396123) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@@H](C)C4)c3C2)cn1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is ZXDFJXADENXEIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-5-40-27-32-13-21(14-33-27)35-9-8-22-23(16-35)25(7-6-24(22)28(29,30)31)36-10-11-37(20(4)15-36)26(39)17-38-19(3)12-18(2)34-38/h6-7,12-14,20H,5,8-11,15-17H2,1-4H3/t20-/m0/s1.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 557.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).