2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C21H20F3N5O4S — CID 144981431

About 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 144981431) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• PubChem CID: 144981431
• Molecular Formula: C21H20F3N5O4S
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• SMILES: CC1(C)CC12c1nc3ccc(S(C)(=O)=O)cc3n1CCN2c1ncc(C(=O)O)c(C(F)(F)F)n1
• InChI: InChI=1S/C21H20F3N5O4S/c1-19(2)10-20(19)17-26-13-5-4-11(34(3,32)33)8-14(13)28(17)6-7-29(20)18-25-9-12(16(30)31)15(27-18)21(22,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,30,31)
• InChIKey: OHKNHBUZFWNEOR-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 118.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 144981431) is 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC1(C)CC12c1nc3ccc(S(C)(=O)=O)cc3n1CCN2c1ncc(C(=O)O)c(C(F)(F)F)n1.

What is the InChIKey of 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The InChIKey is OHKNHBUZFWNEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-19(2)10-20(19)17-26-13-5-4-11(34(3,32)33)8-14(13)28(17)6-7-29(20)18-25-9-12(16(30)31)15(27-18)21(22,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,30,31).

What are the key properties of 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 495.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2',2'-dimethyl-7-methylsulfonylspiro[3,4-dihydropyrazino[1,2-a]benzimidazole-1,1'-cyclopropane]-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144981431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).