[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine

C15H17F2N5 — CID 135525668

IUPAC[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine
SMILES[H]/N=C(/c1nc2cc(F)c(F)cc2[nH]1)N1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C15H17F2N5/c1-21-4-8-6-22(7-9(8)5-21)14(18)15-19-12-2-10(16)11(17)3-13(12)20-15/h2-3,8-9,18H,4-7H2,1H3,(H,19,20)/b18-14-/t8-,9+
InChIKeyKPNXFEQRRQVTRX-CFJBLRKPSA-N
MW305.33 g/mol
LogP1.66
Rot. Bonds1

About [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine (PubChem CID 135525668) has the molecular formula C15H17F2N5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine.

Molecular Properties

Compound Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine
PubChem CID135525668
Molecular FormulaC15H17F2N5
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine
SMILES[H]/N=C(/c1nc2cc(F)c(F)cc2[nH]1)N1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C15H17F2N5/c1-21-4-8-6-22(7-9(8)5-21)14(18)15-19-12-2-10(16)11(17)3-13(12)20-15/h2-3,8-9,18H,4-7H2,1H3,(H,19,20)/b18-14-/t8-,9+
InChIKeyKPNXFEQRRQVTRX-CFJBLRKPSA-N
XLogP1.66
TPSA59.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine?
The IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine (CID 135525668) is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine.
What is the SMILES notation for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine?
The canonical SMILES for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine is [H]/N=C(/c1nc2cc(F)c(F)cc2[nH]1)N1C[C@H]2CN(C)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine?
The InChIKey is KPNXFEQRRQVTRX-CFJBLRKPSA-N. The full InChI is InChI=1S/C15H17F2N5/c1-21-4-8-6-22(7-9(8)5-21)14(18)15-19-12-2-10(16)11(17)3-13(12)20-15/h2-3,8-9,18H,4-7H2,1H3,(H,19,20)/b18-14-/t8-,9+.
What are the key properties of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine has a molecular weight of 305.33 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanimine is sourced from PubChem (CID 135525668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).