methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate

C22H24F3N5O4S — CID 134507177

About methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate

methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate (PubChem CID 134507177) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
• PubChem CID: 134507177
• Molecular Formula: C22H24F3N5O4S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.15
• IUPAC Name: methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
• SMILES: COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(C)n1)[C@@H]3C(C)C
• InChI: InChI=1S/C22H24F3N5O4S/c1-11(2)18-19-28-15-8-13(20(31)34-4)17(35(5,32)33)9-16(15)29(19)6-7-30(18)21-26-10-14(12(3)27-21)22(23,24)25/h8-11,18H,6-7H2,1-5H3/t18-/m1/s1
• InChIKey: JRHRSOGOINLZDB-GOSISDBHSA-N
• XLogP: 3.56
• TPSA: 107.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?

The IUPAC name of methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate (CID 134507177) is methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate.

What is the SMILES notation for methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?

The canonical SMILES for methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate is COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(C)n1)[C@@H]3C(C)C.

What is the InChIKey of methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?

The InChIKey is JRHRSOGOINLZDB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24F3N5O4S/c1-11(2)18-19-28-15-8-13(20(31)34-4)17(35(5,32)33)9-16(15)29(19)6-7-30(18)21-26-10-14(12(3)27-21)22(23,24)25/h8-11,18H,6-7H2,1-5H3/t18-/m1/s1.

What are the key properties of methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?

methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 134507177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).