2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C22H23F3N4O3S — CID 144981422

About 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 144981422) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• PubChem CID: 144981422
• Molecular Formula: C22H23F3N4O3S
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• SMILES: CSc1cc2c(cc1CO)cc1n2CCN(c2ncc(C(=O)O)c(C(F)(F)F)n2)C1C(C)C
• InChI: InChI=1S/C22H23F3N4O3S/c1-11(2)18-16-7-12-6-13(10-30)17(33-3)8-15(12)28(16)4-5-29(18)21-26-9-14(20(31)32)19(27-21)22(23,24)25/h6-9,11,18,30H,4-5,10H2,1-3H3,(H,31,32)
• InChIKey: FEYAKNQYDQZIFM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 144981422) is 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CSc1cc2c(cc1CO)cc1n2CCN(c2ncc(C(=O)O)c(C(F)(F)F)n2)C1C(C)C.

What is the InChIKey of 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The InChIKey is FEYAKNQYDQZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-11(2)18-16-7-12-6-13(10-30)17(33-3)8-15(12)28(16)4-5-29(18)21-26-9-14(20(31)32)19(27-21)22(23,24)25/h6-9,11,18,30H,4-5,10H2,1-3H3,(H,31,32).

What are the key properties of 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 480.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144981422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).