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

C17H14F3N5O4S — CID 163536384

IUPAC2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(C(=O)O)c(C(F)(F)F)n1)C3
InChIInChI=1S/C17H14F3N5O4S/c1-30(28,29)9-2-3-11-12(6-9)25-5-4-24(8-13(25)22-11)16-21-7-10(15(26)27)14(23-16)17(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,26,27)
InChIKeyDXHYHECBJIALHE-UHFFFAOYSA-N
MW441.39 g/mol
LogP1.97
Rot. Bonds3

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

2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 163536384) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID163536384
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(C(=O)O)c(C(F)(F)F)n1)C3
InChIInChI=1S/C17H14F3N5O4S/c1-30(28,29)9-2-3-11-12(6-9)25-5-4-24(8-13(25)22-11)16-21-7-10(15(26)27)14(23-16)17(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,26,27)
InChIKeyDXHYHECBJIALHE-UHFFFAOYSA-N
XLogP1.97
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 144981430
7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 162594594
[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 71737122
1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
CID 54699353
tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 121420696
2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 144981392
2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 91926883
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
2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 118872124
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
1-methyl-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-6-carboxylic acid
CID 138007998

Frequently Asked Questions

What is the IUPAC name of 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 163536384) is 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(C(=O)O)c(C(F)(F)F)n1)C3.
What is the InChIKey of 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is DXHYHECBJIALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-30(28,29)9-2-3-11-12(6-9)25-5-4-24(8-13(25)22-11)16-21-7-10(15(26)27)14(23-16)17(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,26,27).
What are the key properties of 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 441.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 163536384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).