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

C23H22BrFN6O — CID 118127470

IUPAC[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1c(Br)cc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-n3nccn3)nc2c1C
InChIInChI=1S/C23H22BrFN6O/c1-13-14(2)20-17(12-15(13)24)28-22(29-20)23(3)8-5-11-30(23)21(32)19-16(25)6-4-7-18(19)31-26-9-10-27-31/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyCUSXCIDGKYZTEG-QHCPKHFHSA-N
MW497.37 g/mol
LogP4.81
Rot. Bonds3

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

[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127470) has the molecular formula C23H22BrFN6O and a molecular weight of 497.37 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127470
Molecular FormulaC23H22BrFN6O
Molecular Weight497.37 g/mol
Exact Mass496.10
IUPAC Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1c(Br)cc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-n3nccn3)nc2c1C
InChIInChI=1S/C23H22BrFN6O/c1-13-14(2)20-17(12-15(13)24)28-22(29-20)23(3)8-5-11-30(23)21(32)19-16(25)6-4-7-18(19)31-26-9-10-27-31/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyCUSXCIDGKYZTEG-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-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118127470) is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(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]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is Cc1c(Br)cc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-n3nccn3)nc2c1C.
What is the InChIKey of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is CUSXCIDGKYZTEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BrFN6O/c1-13-14(2)20-17(12-15(13)24)28-22(29-20)23(3)8-5-11-30(23)21(32)19-16(25)6-4-7-18(19)31-26-9-10-27-31/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(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-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).