[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone

C25H27BrN6O — CID 118127487

IUPAC[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-n2nccn2)c1C
InChIInChI=1S/C25H27BrN6O/c1-14-7-8-18(22(15(14)2)32-27-10-11-28-32)23(33)31-12-6-9-25(31,5)24-29-20-13-19(26)16(3)17(4)21(20)30-24/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,29,30)/t25-/m0/s1
InChIKeyRNZYUSAAEUHHQI-VWLOTQADSA-N
MW507.44 g/mol
LogP5.29
Rot. Bonds3

About [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127487) has the molecular formula C25H27BrN6O and a molecular weight of 507.44 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127487
Molecular FormulaC25H27BrN6O
Molecular Weight507.44 g/mol
Exact Mass506.14
IUPAC Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-n2nccn2)c1C
InChIInChI=1S/C25H27BrN6O/c1-14-7-8-18(22(15(14)2)32-27-10-11-28-32)23(33)31-12-6-9-25(31,5)24-29-20-13-19(26)16(3)17(4)21(20)30-24/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,29,30)/t25-/m0/s1
InChIKeyRNZYUSAAEUHHQI-VWLOTQADSA-N
XLogP5.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 118127487) is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-n2nccn2)c1C.
What is the InChIKey of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RNZYUSAAEUHHQI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27BrN6O/c1-14-7-8-18(22(15(14)2)32-27-10-11-28-32)23(33)31-12-6-9-25(31,5)24-29-20-13-19(26)16(3)17(4)21(20)30-24/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 507.44 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[3,4-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).