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

C21H17BrF2N6O — CID 118127517

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC[C@@]1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H17BrF2N6O/c1-21(20-27-15-10-12(22)14(24)11-16(15)28-20)6-3-9-29(21)19(31)18-13(23)4-2-5-17(18)30-25-7-8-26-30/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyCIQJYTZEEOXVTI-NRFANRHFSA-N
MW487.31 g/mol
LogP4.34
Rot. Bonds3

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

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127517) has the molecular formula C21H17BrF2N6O and a molecular weight of 487.31 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127517
Molecular FormulaC21H17BrF2N6O
Molecular Weight487.31 g/mol
Exact Mass486.06
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC[C@@]1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H17BrF2N6O/c1-21(20-27-15-10-12(22)14(24)11-16(15)28-20)6-3-9-29(21)19(31)18-13(23)4-2-5-17(18)30-25-7-8-26-30/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyCIQJYTZEEOXVTI-NRFANRHFSA-N
XLogP4.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.34
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]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118127517) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(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]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is C[C@@]1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is CIQJYTZEEOXVTI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17BrF2N6O/c1-21(20-27-15-10-12(22)14(24)11-16(15)28-20)6-3-9-29(21)19(31)18-13(23)4-2-5-17(18)30-25-7-8-26-30/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 487.31 g/mol, XLogP of 4.34, 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]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).