[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H24BrFN4OS — CID 118127362

IUPAC[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H24BrFN4OS/c1-13-14(2)20-19(12-18(13)26)29-24(30-20)25(4)10-5-11-31(25)23(32)21-22(33-15(3)28-21)16-6-8-17(27)9-7-16/h6-9,12H,5,10-11H2,1-4H3,(H,29,30)/t25-/m0/s1
InChIKeyWOMLJIMOFFDWMO-VWLOTQADSA-N
MW527.46 g/mol
LogP6.66
Rot. Bonds3

About [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127362) has the molecular formula C25H24BrFN4OS and a molecular weight of 527.46 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127362
Molecular FormulaC25H24BrFN4OS
Molecular Weight527.46 g/mol
Exact Mass526.08
IUPAC Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H24BrFN4OS/c1-13-14(2)20-19(12-18(13)26)29-24(30-20)25(4)10-5-11-31(25)23(32)21-22(33-15(3)28-21)16-6-8-17(27)9-7-16/h6-9,12H,5,10-11H2,1-4H3,(H,29,30)/t25-/m0/s1
InChIKeyWOMLJIMOFFDWMO-VWLOTQADSA-N
XLogP6.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127362) is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is WOMLJIMOFFDWMO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24BrFN4OS/c1-13-14(2)20-19(12-18(13)26)29-24(30-20)25(4)10-5-11-31(25)23(32)21-22(33-15(3)28-21)16-6-8-17(27)9-7-16/h6-9,12H,5,10-11H2,1-4H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 527.46 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).