1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

C28H28F4N6OS — CID 118396177

About 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 118396177) has the molecular formula C28H28F4N6OS and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• PubChem CID: 118396177
• Molecular Formula: C28H28F4N6OS
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.20
• IUPAC Name: 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• SMILES: Cc1ccnn1CC(=O)N1CCN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)C[C@H]1C
• InChI: InChI=1S/C28H28F4N6OS/c1-17-7-9-33-38(17)16-26(39)37-12-11-35(14-18(37)2)24-6-4-22(28(30,31)32)20-8-10-36(15-21(20)24)27-34-23-5-3-19(29)13-25(23)40-27/h3-7,9,13,18H,8,10-12,14-16H2,1-2H3/t18-/m1/s1
• InChIKey: LGVYLAKBQJQREV-GOSISDBHSA-N
• XLogP: 5.26
• TPSA: 57.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (CID 118396177) is 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)N1CCN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?

The InChIKey is LGVYLAKBQJQREV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28F4N6OS/c1-17-7-9-33-38(17)16-26(39)37-12-11-35(14-18(37)2)24-6-4-22(28(30,31)32)20-8-10-36(15-21(20)24)27-34-23-5-3-19(29)13-25(23)40-27/h3-7,9,13,18H,8,10-12,14-16H2,1-2H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?

1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 572.63 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118396177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).