5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile

C16H19Br2N5 — CID 118528953

IUPAC5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile
SMILESCN[C@@H]1CCN(c2nc3c(C#N)c(Br)c(Br)cc3n2C(C)C)C1
InChIInChI=1S/C16H19Br2N5/c1-9(2)23-13-6-12(17)14(18)11(7-19)15(13)21-16(23)22-5-4-10(8-22)20-3/h6,9-10,20H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyWGEXNOGRXNCZFL-SNVBAGLBSA-N
MW441.17 g/mol
LogP3.81
Rot. Bonds3

About 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile

5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile (PubChem CID 118528953) has the molecular formula C16H19Br2N5 and a molecular weight of 441.17 g/mol. Its IUPAC name is 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile
PubChem CID118528953
Molecular FormulaC16H19Br2N5
Molecular Weight441.17 g/mol
Exact Mass439.00
IUPAC Name5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile
SMILESCN[C@@H]1CCN(c2nc3c(C#N)c(Br)c(Br)cc3n2C(C)C)C1
InChIInChI=1S/C16H19Br2N5/c1-9(2)23-13-6-12(17)14(18)11(7-19)15(13)21-16(23)22-5-4-10(8-22)20-3/h6,9-10,20H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyWGEXNOGRXNCZFL-SNVBAGLBSA-N
XLogP3.81
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile?
The IUPAC name of 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile (CID 118528953) is 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile?
The canonical SMILES for 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile is CN[C@@H]1CCN(c2nc3c(C#N)c(Br)c(Br)cc3n2C(C)C)C1.
What is the InChIKey of 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile?
The InChIKey is WGEXNOGRXNCZFL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19Br2N5/c1-9(2)23-13-6-12(17)14(18)11(7-19)15(13)21-16(23)22-5-4-10(8-22)20-3/h6,9-10,20H,4-5,8H2,1-3H3/t10-/m1/s1.
What are the key properties of 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile?
5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile has a molecular weight of 441.17 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 118528953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).