4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one

C26H29BrFN5O2Si — CID 167407685

IUPAC4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C)c2c1C(c1ccc(Br)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C26H29BrFN5O2Si/c1-16-23-24(19-8-6-17(27)12-20(19)28)33(26(34)25(23)31(2)30-16)18-7-9-22-21(13-18)29-14-32(22)15-35-10-11-36(3,4)5/h6-9,12-14,24H,10-11,15H2,1-5H3
InChIKeyBQBBSZLXVJMGCO-UHFFFAOYSA-N
MW570.54 g/mol
LogP6.04
Rot. Bonds7

About 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one

4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 167407685) has the molecular formula C26H29BrFN5O2Si and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID167407685
Molecular FormulaC26H29BrFN5O2Si
Molecular Weight570.54 g/mol
Exact Mass569.13
IUPAC Name4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C)c2c1C(c1ccc(Br)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C26H29BrFN5O2Si/c1-16-23-24(19-8-6-17(27)12-20(19)28)33(26(34)25(23)31(2)30-16)18-7-9-22-21(13-18)29-14-32(22)15-35-10-11-36(3,4)5/h6-9,12-14,24H,10-11,15H2,1-5H3
InChIKeyBQBBSZLXVJMGCO-UHFFFAOYSA-N
XLogP6.04
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(4-iodophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 167407704
4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 168817649
4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one
CID 167407739
2-cyclopropyl-4-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 167407655
4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-3-methoxy-1-(2-trimethylsilylethoxymethyl)-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 167407707
4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 170983597
(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 168817639
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
CID 155576652
2-[(5,6-dichlorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58860919
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
2-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175566095

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 167407685) is 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(C)c2c1C(c1ccc(Br)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BQBBSZLXVJMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN5O2Si/c1-16-23-24(19-8-6-17(27)12-20(19)28)33(26(34)25(23)31(2)30-16)18-7-9-22-21(13-18)29-14-32(22)15-35-10-11-36(3,4)5/h6-9,12-14,24H,10-11,15H2,1-5H3.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 570.54 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 167407685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).