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

C22H20BrFN6O — CID 118127682

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C22H20BrFN6O/c1-13-4-5-19(30-25-7-8-26-30)14(10-13)20(31)29-9-3-6-22(29,2)21-27-17-11-15(23)16(24)12-18(17)28-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyVCQFUAGWDVFPQB-QFIPXVFZSA-N
MW483.35 g/mol
LogP4.51
Rot. Bonds3

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

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127682) has the molecular formula C22H20BrFN6O and a molecular weight of 483.35 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127682
Molecular FormulaC22H20BrFN6O
Molecular Weight483.35 g/mol
Exact Mass482.09
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C22H20BrFN6O/c1-13-4-5-19(30-25-7-8-26-30)14(10-13)20(31)29-9-3-6-22(29,2)21-27-17-11-15(23)16(24)12-18(17)28-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyVCQFUAGWDVFPQB-QFIPXVFZSA-N
XLogP4.51
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127682) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VCQFUAGWDVFPQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20BrFN6O/c1-13-4-5-19(30-25-7-8-26-30)14(10-13)20(31)29-9-3-6-22(29,2)21-27-17-11-15(23)16(24)12-18(17)28-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 483.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).