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

C15H16F2N4O — CID 57395538

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)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H16F2N4O/c1-20-4-8-6-21(7-9(8)5-20)15(22)14-18-12-2-10(16)11(17)3-13(12)19-14/h2-3,8-9H,4-7H2,1H3,(H,18,19)/t8-,9+
InChIKeyKWTJQJSBJGKFFU-DTORHVGOSA-N
MW306.32 g/mol
LogP1.47
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)methanone

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanone (PubChem CID 57395538) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 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)methanone.

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)methanone
PubChem CID57395538
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
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)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H16F2N4O/c1-20-4-8-6-21(7-9(8)5-20)15(22)14-18-12-2-10(16)11(17)3-13(12)19-14/h2-3,8-9H,4-7H2,1H3,(H,18,19)/t8-,9+
InChIKeyKWTJQJSBJGKFFU-DTORHVGOSA-N
XLogP1.47
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)methanone?
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)methanone (CID 57395538) 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)methanone.
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)methanone?
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)methanone is CN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)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)methanone?
The InChIKey is KWTJQJSBJGKFFU-DTORHVGOSA-N. The full InChI is InChI=1S/C15H16F2N4O/c1-20-4-8-6-21(7-9(8)5-20)15(22)14-18-12-2-10(16)11(17)3-13(12)19-14/h2-3,8-9H,4-7H2,1H3,(H,18,19)/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)methanone?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanone has a molecular weight of 306.32 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 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)methanone is sourced from PubChem (CID 57395538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).