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

C21H22F3N5O5S — CID 78164450

IUPAC2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C21H22F3N5O5S/c1-10(2)16-18-26-13-6-11(9-30)15(35(3,33)34)7-14(13)28(18)4-5-29(16)20-25-8-12(19(31)32)17(27-20)21(22,23)24/h6-8,10,16,30H,4-5,9H2,1-3H3,(H,31,32)
InChIKeyVOOWYLAUROXLNZ-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.66
Rot. Bonds5

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

2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 78164450) has the molecular formula C21H22F3N5O5S and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID78164450
Molecular FormulaC21H22F3N5O5S
Molecular Weight513.50 g/mol
Exact Mass513.13
IUPAC Name2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C21H22F3N5O5S/c1-10(2)16-18-26-13-6-11(9-30)15(35(3,33)34)7-14(13)28(18)4-5-29(16)20-25-8-12(19(31)32)17(27-20)21(22,23)24/h6-8,10,16,30H,4-5,9H2,1-3H3,(H,31,32)
InChIKeyVOOWYLAUROXLNZ-UHFFFAOYSA-N
XLogP2.66
TPSA138.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 78164450) is 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)C1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is VOOWYLAUROXLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O5S/c1-10(2)16-18-26-13-6-11(9-30)15(35(3,33)34)7-14(13)28(18)4-5-29(16)20-25-8-12(19(31)32)17(27-20)21(22,23)24/h6-8,10,16,30H,4-5,9H2,1-3H3,(H,31,32).
What are the key properties of 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 513.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 78164450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).