N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

C11H16F2N6 — CID 144979449

IUPACN'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESCCn1c(/C(N)=N/C(C)=N/C(F)F)nc2c1CNC2
InChIInChI=1S/C11H16F2N6/c1-3-19-8-5-15-4-7(8)18-10(19)9(14)16-6(2)17-11(12)13/h11,15H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeySOBBKCLIXXDAIK-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.85
Rot. Bonds3

About N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (PubChem CID 144979449) has the molecular formula C11H16F2N6 and a molecular weight of 270.29 g/mol. Its IUPAC name is N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
PubChem CID144979449
Molecular FormulaC11H16F2N6
Molecular Weight270.29 g/mol
Exact Mass270.14
IUPAC NameN'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESCCn1c(/C(N)=N/C(C)=N/C(F)F)nc2c1CNC2
InChIInChI=1S/C11H16F2N6/c1-3-19-8-5-15-4-7(8)18-10(19)9(14)16-6(2)17-11(12)13/h11,15H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeySOBBKCLIXXDAIK-UHFFFAOYSA-N
XLogP0.85
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 45120581
1-Methyl-2-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 57931332
5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 57931353
3-Methyl-5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 57931370
3,5-Dimethyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 70875703
5-tert-butyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70937962
5-ethyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70938176
Imidazo[1,5-a]pyrazine,5,6,7,8-tetrahydro-1-methyl-3-(trifluoromethyl)-
CID 76849746
5-methyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 117633279
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)-5-hydroxy-N-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613885

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The IUPAC name of N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (CID 144979449) is N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.
What is the SMILES notation for N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The canonical SMILES for N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is CCn1c(/C(N)=N/C(C)=N/C(F)F)nc2c1CNC2.
What is the InChIKey of N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The InChIKey is SOBBKCLIXXDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N6/c1-3-19-8-5-15-4-7(8)18-10(19)9(14)16-6(2)17-11(12)13/h11,15H,3-5H2,1-2H3,(H2,14,16,17).
What are the key properties of N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide has a molecular weight of 270.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is sourced from PubChem (CID 144979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).