3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C21H22BrN5O3S — CID 67975528

IUPAC3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21
InChIInChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3
InChIKeyWHMBFIMJAWFSJJ-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.13
Rot. Bonds7

About 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 67975528) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID67975528
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21
InChIInChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3
InChIKeyWHMBFIMJAWFSJJ-UHFFFAOYSA-N
XLogP3.13
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 67975528) is 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21.
What is the InChIKey of 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is WHMBFIMJAWFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3.
What are the key properties of 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 504.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 67975528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).