2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

C23H27F3N4OS — CID 142489062

About 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (PubChem CID 142489062) has the molecular formula C23H27F3N4OS and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
• PubChem CID: 142489062
• Molecular Formula: C23H27F3N4OS
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
• SMILES: CSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C
• InChI: InChI=1S/C23H27F3N4OS/c1-13(2)19-18-10-14-6-7-15(32-5)11-17(14)29(18)8-9-30(19)21-27-12-16(22(3,4)31)20(28-21)23(24,25)26/h6-7,10-13,19,31H,8-9H2,1-5H3
• InChIKey: QJUPVVAPWOHIAM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?

The IUPAC name of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (CID 142489062) is 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

What is the SMILES notation for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?

The canonical SMILES for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is CSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C.

What is the InChIKey of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?

The InChIKey is QJUPVVAPWOHIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4OS/c1-13(2)19-18-10-14-6-7-15(32-5)11-17(14)29(18)8-9-30(19)21-27-12-16(22(3,4)31)20(28-21)23(24,25)26/h6-7,10-13,19,31H,8-9H2,1-5H3.

What are the key properties of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?

2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol has a molecular weight of 464.56 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 142489062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).