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

C23H21BrFN5O — CID 118128229

IUPAC[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C23H21BrFN5O/c1-14-5-6-20(30-10-4-8-26-30)15(11-14)21(31)29-9-3-7-23(29,2)22-27-18-12-16(24)17(25)13-19(18)28-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyOSUXTTPJIXQPOA-QHCPKHFHSA-N
MW482.36 g/mol
LogP5.11
Rot. Bonds3

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

[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 118128229) has the molecular formula C23H21BrFN5O and a molecular weight of 482.36 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID118128229
Molecular FormulaC23H21BrFN5O
Molecular Weight482.36 g/mol
Exact Mass481.09
IUPAC Name[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C23H21BrFN5O/c1-14-5-6-20(30-10-4-8-26-30)15(11-14)21(31)29-9-3-7-23(29,2)22-27-18-12-16(24)17(25)13-19(18)28-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyOSUXTTPJIXQPOA-QHCPKHFHSA-N
XLogP5.11
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.11
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-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 118128229) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-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-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)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-pyrazol-1-ylphenyl)methanone?
The InChIKey is OSUXTTPJIXQPOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21BrFN5O/c1-14-5-6-20(30-10-4-8-26-30)15(11-14)21(31)29-9-3-7-23(29,2)22-27-18-12-16(24)17(25)13-19(18)28-22/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,27,28)/t23-/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-pyrazol-1-ylphenyl)methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 482.36 g/mol, XLogP of 5.11, 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-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118128229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).