[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C21H19BrFN7O — CID 118127137

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)n1
InChIInChI=1S/C21H19BrFN7O/c1-12-4-5-17(30-24-7-8-25-30)18(26-12)19(31)29-9-3-6-21(29,2)20-27-15-10-13(22)14(23)11-16(15)28-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyGBHBXSJWPYVORA-NRFANRHFSA-N
MW484.33 g/mol
LogP3.90
Rot. Bonds3

About [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118127137) has the molecular formula C21H19BrFN7O and a molecular weight of 484.33 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118127137
Molecular FormulaC21H19BrFN7O
Molecular Weight484.33 g/mol
Exact Mass483.08
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)n1
InChIInChI=1S/C21H19BrFN7O/c1-12-4-5-17(30-24-7-8-25-30)18(26-12)19(31)29-9-3-6-21(29,2)20-27-15-10-13(22)14(23)11-16(15)28-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyGBHBXSJWPYVORA-NRFANRHFSA-N
XLogP3.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118127137) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)n1.
What is the InChIKey of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is GBHBXSJWPYVORA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19BrFN7O/c1-12-4-5-17(30-24-7-8-25-30)18(26-12)19(31)29-9-3-6-21(29,2)20-27-15-10-13(22)14(23)11-16(15)28-20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(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]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 484.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118127137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).