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

C28H32F3N7O — CID 118396045

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

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 118396045) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-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-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• PubChem CID: 118396045
• Molecular Formula: C28H32F3N7O
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• SMILES: Cc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1
• InChI: InChI=1S/C28H32F3N7O/c1-18-7-10-37(34-18)17-26(39)38-12-11-36(15-19(38)2)25-6-5-24(28(29,30)31)22-8-9-35(16-23(22)25)21-13-32-27(33-14-21)20-3-4-20/h5-7,10,13-14,19-20H,3-4,8-9,11-12,15-17H2,1-2H3/t19-/m1/s1
• InChIKey: YUYOCOMVEGKGDW-LJQANCHMSA-N
• XLogP: 4.18
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-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-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 118396045) is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-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-[(2R)-4-[2-(2-cyclopropylpyrimidin-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-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1.

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

The InChIKey is YUYOCOMVEGKGDW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-18-7-10-37(34-18)17-26(39)38-12-11-36(15-19(38)2)25-6-5-24(28(29,30)31)22-8-9-35(16-23(22)25)21-13-32-27(33-14-21)20-3-4-20/h5-7,10,13-14,19-20H,3-4,8-9,11-12,15-17H2,1-2H3/t19-/m1/s1.

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

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-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 539.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-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 118396045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).