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

C24H21BrFN5O — CID 118127974

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C24H21BrFN5O/c1-14-5-6-15(21-27-8-4-9-28-21)16(11-14)22(32)31-10-3-7-24(31,2)23-29-19-12-17(25)18(26)13-20(19)30-23/h4-6,8-9,11-13H,3,7,10H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyGAKMDUDMVGELOF-DEOSSOPVSA-N
MW494.37 g/mol
LogP5.38
Rot. Bonds3

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

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118127974) has the molecular formula C24H21BrFN5O and a molecular weight of 494.37 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118127974
Molecular FormulaC24H21BrFN5O
Molecular Weight494.37 g/mol
Exact Mass493.09
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C24H21BrFN5O/c1-14-5-6-15(21-27-8-4-9-28-21)16(11-14)22(32)31-10-3-7-24(31,2)23-29-19-12-17(25)18(26)13-20(19)30-23/h4-6,8-9,11-13H,3,7,10H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyGAKMDUDMVGELOF-DEOSSOPVSA-N
XLogP5.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118127974) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)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-pyrimidin-2-ylphenyl)methanone?
The InChIKey is GAKMDUDMVGELOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21BrFN5O/c1-14-5-6-15(21-27-8-4-9-28-21)16(11-14)22(32)31-10-3-7-24(31,2)23-29-19-12-17(25)18(26)13-20(19)30-23/h4-6,8-9,11-13H,3,7,10H2,1-2H3,(H,29,30)/t24-/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-pyrimidin-2-ylphenyl)methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 494.37 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118127974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).