[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone

C22H17BrF2N6O — CID 146291354

IUPAC[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3C[C@@]32c2nc3cc(Br)c(F)cc3[nH]2)c1F
InChIInChI=1S/C22H17BrF2N6O/c1-11-2-3-17(31-26-5-6-27-31)18(19(11)25)20(32)30-7-4-12-10-22(12,30)21-28-15-8-13(23)14(24)9-16(15)29-21/h2-3,5-6,8-9,12H,4,7,10H2,1H3,(H,28,29)/t12-,22+/m1/s1
InChIKeyBTXSRRUFUVTKJA-IPQOISQHSA-N
MW499.32 g/mol
LogP4.25
Rot. Bonds3

About [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone

[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 146291354) has the molecular formula C22H17BrF2N6O and a molecular weight of 499.32 g/mol. Its IUPAC name is [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID146291354
Molecular FormulaC22H17BrF2N6O
Molecular Weight499.32 g/mol
Exact Mass498.06
IUPAC Name[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3C[C@@]32c2nc3cc(Br)c(F)cc3[nH]2)c1F
InChIInChI=1S/C22H17BrF2N6O/c1-11-2-3-17(31-26-5-6-27-31)18(19(11)25)20(32)30-7-4-12-10-22(12,30)21-28-15-8-13(23)14(24)9-16(15)29-21/h2-3,5-6,8-9,12H,4,7,10H2,1H3,(H,28,29)/t12-,22+/m1/s1
InChIKeyBTXSRRUFUVTKJA-IPQOISQHSA-N
XLogP4.25
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 146291354) is [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3C[C@@]32c2nc3cc(Br)c(F)cc3[nH]2)c1F.
What is the InChIKey of [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is BTXSRRUFUVTKJA-IPQOISQHSA-N. The full InChI is InChI=1S/C22H17BrF2N6O/c1-11-2-3-17(31-26-5-6-27-31)18(19(11)25)20(32)30-7-4-12-10-22(12,30)21-28-15-8-13(23)14(24)9-16(15)29-21/h2-3,5-6,8-9,12H,4,7,10H2,1H3,(H,28,29)/t12-,22+/m1/s1.
What are the key properties of [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 499.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-1-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146291354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).