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

C27H32F3N7O2 — CID 118396056

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

1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 118396056) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• PubChem CID: 118396056
• Molecular Formula: C27H32F3N7O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• SMILES: CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5ccc(C)n5)[C@@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C27H32F3N7O2/c1-4-39-26-31-13-20(14-32-26)34-9-8-21-22(16-34)24(6-5-23(21)27(28,29)30)35-11-12-37(19(3)15-35)25(38)17-36-10-7-18(2)33-36/h5-7,10,13-14,19H,4,8-9,11-12,15-17H2,1-3H3/t19-/m0/s1
• InChIKey: ICYLUSUKPSFAPK-IBGZPJMESA-N
• XLogP: 3.70
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 118396056) is 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is CCOc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5ccc(C)n5)[C@@H](C)C4)c3C2)cn1.

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

The InChIKey is ICYLUSUKPSFAPK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-4-39-26-31-13-20(14-32-26)34-9-8-21-22(16-34)24(6-5-23(21)27(28,29)30)35-11-12-37(19(3)15-35)25(38)17-36-10-7-18(2)33-36/h5-7,10,13-14,19H,4,8-9,11-12,15-17H2,1-3H3/t19-/m0/s1.

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

1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 543.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118396056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).