3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid

C8H9F2N3O4S — CID 174889584

IUPAC3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1nc2c(n1C(F)F)CN(C(=O)O)C2
InChIInChI=1S/C8H9F2N3O4S/c1-18(16,17)7-11-4-2-12(8(14)15)3-5(4)13(7)6(9)10/h6H,2-3H2,1H3,(H,14,15)
InChIKeyFUYIDVKKEAOORA-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.68
Rot. Bonds2

About 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid

3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid (PubChem CID 174889584) has the molecular formula C8H9F2N3O4S and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
PubChem CID174889584
Molecular FormulaC8H9F2N3O4S
Molecular Weight281.24 g/mol
Exact Mass281.03
IUPAC Name3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1nc2c(n1C(F)F)CN(C(=O)O)C2
InChIInChI=1S/C8H9F2N3O4S/c1-18(16,17)7-11-4-2-12(8(14)15)3-5(4)13(7)6(9)10/h6H,2-3H2,1H3,(H,14,15)
InChIKeyFUYIDVKKEAOORA-UHFFFAOYSA-N
XLogP0.68
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613860
3-(difluoromethyl)-2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613913
2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614192
Tert-butyl 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944122
Tert-butyl 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944128
Tert-butyl 3-ethyl-2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613831
5-Hydroxy-2-methylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613841
Tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614038
Tert-butyl 3-ethyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614054
Tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614097
3-Ethyl-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614260
Tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614331

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid (CID 174889584) is 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid is CS(=O)(=O)c1nc2c(n1C(F)F)CN(C(=O)O)C2.
What is the InChIKey of 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The InChIKey is FUYIDVKKEAOORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O4S/c1-18(16,17)7-11-4-2-12(8(14)15)3-5(4)13(7)6(9)10/h6H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid has a molecular weight of 281.24 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 174889584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).