[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone

C26H25BrN4O — CID 118127291

IUPAC[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c(-c2ccccc2)cn1
InChIInChI=1S/C26H25BrN4O/c1-16-12-19(27)14-22-23(16)30-25(29-22)26(3)10-7-11-31(26)24(32)20-13-17(2)28-15-21(20)18-8-5-4-6-9-18/h4-6,8-9,12-15H,7,10-11H2,1-3H3,(H,29,30)/t26-/m0/s1
InChIKeyXJFSMLBDVGOZEL-SANMLTNESA-N
MW489.42 g/mol
LogP6.16
Rot. Bonds3

About [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone

[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone (PubChem CID 118127291) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone
PubChem CID118127291
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC Name[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c(-c2ccccc2)cn1
InChIInChI=1S/C26H25BrN4O/c1-16-12-19(27)14-22-23(16)30-25(29-22)26(3)10-7-11-31(26)24(32)20-13-17(2)28-15-21(20)18-8-5-4-6-9-18/h4-6,8-9,12-15H,7,10-11H2,1-3H3,(H,29,30)/t26-/m0/s1
InChIKeyXJFSMLBDVGOZEL-SANMLTNESA-N
XLogP6.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone?
The IUPAC name of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone (CID 118127291) is [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cc(Br)cc3[nH]2)c(-c2ccccc2)cn1.
What is the InChIKey of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone?
The InChIKey is XJFSMLBDVGOZEL-SANMLTNESA-N. The full InChI is InChI=1S/C26H25BrN4O/c1-16-12-19(27)14-22-23(16)30-25(29-22)26(3)10-7-11-31(26)24(32)20-13-17(2)28-15-21(20)18-8-5-4-6-9-18/h4-6,8-9,12-15H,7,10-11H2,1-3H3,(H,29,30)/t26-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone?
[(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone has a molecular weight of 489.42 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-methyl-5-phenyl-4-pyridinyl)methanone is sourced from PubChem (CID 118127291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).