1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C27H34F3N9O — CID 118396160

About 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 118396160) has the molecular formula C27H34F3N9O and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
• PubChem CID: 118396160
• Molecular Formula: C27H34F3N9O
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.28
• IUPAC Name: 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
• SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(N(C)C)nc3)CC4)C[C@H]2C)n1
• InChI: InChI=1S/C27H34F3N9O/c1-17-14-37(10-11-38(17)25(40)16-39-19(3)33-18(2)34-39)24-7-6-23(27(28,29)30)21-8-9-36(15-22(21)24)20-12-31-26(32-13-20)35(4)5/h6-7,12-13,17H,8-11,14-16H2,1-5H3/t17-/m1/s1
• InChIKey: PWUVTVGZKZNWFB-QGZVFWFLSA-N
• XLogP: 3.07
• TPSA: 86.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?

The IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 118396160) is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

What is the SMILES notation for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?

The canonical SMILES for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(N(C)C)nc3)CC4)C[C@H]2C)n1.

What is the InChIKey of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?

The InChIKey is PWUVTVGZKZNWFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34F3N9O/c1-17-14-37(10-11-38(17)25(40)16-39-19(3)33-18(2)34-39)24-7-6-23(27(28,29)30)21-8-9-36(15-22(21)24)20-12-31-26(32-13-20)35(4)5/h6-7,12-13,17H,8-11,14-16H2,1-5H3/t17-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?

1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 557.63 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 118396160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).