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

C7H9F2N3O3S — CID 118613860

IUPAC3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCS(=O)(=O)c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C7H9F2N3O3S/c1-16(14,15)7-10-4-2-11(13)3-5(4)12(7)6(8)9/h6,13H,2-3H2,1H3
InChIKeyXDNUTZVZZLALOE-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.39
Rot. Bonds2

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

3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118613860) has the molecular formula C7H9F2N3O3S and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118613860
Molecular FormulaC7H9F2N3O3S
Molecular Weight253.23 g/mol
Exact Mass253.03
IUPAC Name3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCS(=O)(=O)c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C7H9F2N3O3S/c1-16(14,15)7-10-4-2-11(13)3-5(4)12(7)6(8)9/h6,13H,2-3H2,1H3
InChIKeyXDNUTZVZZLALOE-UHFFFAOYSA-N
XLogP0.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Hydroxy-3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613806
5-Hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613867
3-(difluoromethyl)-2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613913
2-(Difluoromethyl)-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614117
2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614192
3-(Difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 174889584
5-Hydroxy-2-methylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613841
3-Ethyl-2-ethylsulfonyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613844
3-ethyl-2-ethylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613852
5-Hydroxy-3-methyl-2-methylsulfinyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613854
2-Ethylsulfonyl-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613864
5-Hydroxy-3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613868

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118613860) is 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole is CS(=O)(=O)c1nc2c(n1C(F)F)CN(O)C2.
What is the InChIKey of 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is XDNUTZVZZLALOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O3S/c1-16(14,15)7-10-4-2-11(13)3-5(4)12(7)6(8)9/h6,13H,2-3H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole?
3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 253.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118613860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).