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

C23H22BrFN6O — CID 118127169

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H22BrFN6O/c1-13-9-15(20(10-14(13)2)31-26-6-7-27-31)21(32)30-8-4-5-23(30,3)22-28-18-11-16(24)17(25)12-19(18)29-22/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyXVMJBFKNJYLIGG-QHCPKHFHSA-N
MW497.37 g/mol
LogP4.81
Rot. Bonds3

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

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127169) has the molecular formula C23H22BrFN6O and a molecular weight of 497.37 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127169
Molecular FormulaC23H22BrFN6O
Molecular Weight497.37 g/mol
Exact Mass496.10
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H22BrFN6O/c1-13-9-15(20(10-14(13)2)31-26-6-7-27-31)21(32)30-8-4-5-23(30,3)22-28-18-11-16(24)17(25)12-19(18)29-22/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyXVMJBFKNJYLIGG-QHCPKHFHSA-N
XLogP4.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.81
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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 118127169) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c(-n2nccn2)cc1C.
What is the InChIKey of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XVMJBFKNJYLIGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BrFN6O/c1-13-9-15(20(10-14(13)2)31-26-6-7-27-31)21(32)30-8-4-5-23(30,3)22-28-18-11-16(24)17(25)12-19(18)29-22/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 497.37 g/mol, XLogP of 4.81, 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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).