N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

C8H13F2N7 — CID 144979372

IUPACN'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESCN(N)/N=C(\N)c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C8H13F2N7/c1-16(12)15-6(11)7-14-4-2-13-3-5(4)17(7)8(9)10/h8,13H,2-3,12H2,1H3,(H2,11,15)
InChIKeySHAIPUYNESBIJS-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.69
Rot. Bonds3

About N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (PubChem CID 144979372) has the molecular formula C8H13F2N7 and a molecular weight of 245.24 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
PubChem CID144979372
Molecular FormulaC8H13F2N7
Molecular Weight245.24 g/mol
Exact Mass245.12
IUPAC NameN'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILESCN(N)/N=C(\N)c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C8H13F2N7/c1-16(12)15-6(11)7-14-4-2-13-3-5(4)17(7)8(9)10/h8,13H,2-3,12H2,1H3,(H2,11,15)
InChIKeySHAIPUYNESBIJS-UHFFFAOYSA-N
XLogP-0.69
TPSA97.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (CID 144979372) is N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is CN(N)/N=C(\N)c1nc2c(n1C(F)F)CNC2.
What is the InChIKey of N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The InChIKey is SHAIPUYNESBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N7/c1-16(12)15-6(11)7-14-4-2-13-3-5(4)17(7)8(9)10/h8,13H,2-3,12H2,1H3,(H2,11,15).
What are the key properties of N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide has a molecular weight of 245.24 g/mol, XLogP of -0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is sourced from PubChem (CID 144979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).