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

C35H47F3N6O4Si2 — CID 167407707

IUPAC4-[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
SMILESCOc1nn(COCC[Si](C)(C)C)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C35H47F3N6O4Si2/c1-46-33-30-31(26-10-8-24(18-27(26)36)41-13-12-35(37,38)20-41)44(34(45)32(30)43(40-33)23-48-15-17-50(5,6)7)25-9-11-29-28(19-25)39-21-42(29)22-47-14-16-49(2,3)4/h8-11,18-19,21,31H,12-17,20,22-23H2,1-7H3
InChIKeyYSTRPQAZWSQVSY-UHFFFAOYSA-N
MW728.96 g/mol
LogP7.60
Rot. Bonds14

About 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

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 (PubChem CID 167407707) has the molecular formula C35H47F3N6O4Si2 and a molecular weight of 728.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167407707
Molecular FormulaC35H47F3N6O4Si2
Molecular Weight728.96 g/mol
Exact Mass728.31
IUPAC Name4-[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
SMILESCOc1nn(COCC[Si](C)(C)C)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C35H47F3N6O4Si2/c1-46-33-30-31(26-10-8-24(18-27(26)36)41-13-12-35(37,38)20-41)44(34(45)32(30)43(40-33)23-48-15-17-50(5,6)7)25-9-11-29-28(19-25)39-21-42(29)22-47-14-16-49(2,3)4/h8-11,18-19,21,31H,12-17,20,22-23H2,1-7H3
InChIKeyYSTRPQAZWSQVSY-UHFFFAOYSA-N
XLogP7.60
TPSA86.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 170983597
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
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
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
5-(3H-benzimidazol-5-yl)-6-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-dimethyl-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 155576689
5-(3H-benzimidazol-5-yl)-6-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1-methyl-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 155576433
2-[(5,6-dimethoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 67292375
2-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175566095
(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
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nn(COCC[Si](C)(C)C)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O.
What is the InChIKey of 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?
The InChIKey is YSTRPQAZWSQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N6O4Si2/c1-46-33-30-31(26-10-8-24(18-27(26)36)41-13-12-35(37,38)20-41)44(34(45)32(30)43(40-33)23-48-15-17-50(5,6)7)25-9-11-29-28(19-25)39-21-42(29)22-47-14-16-49(2,3)4/h8-11,18-19,21,31H,12-17,20,22-23H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 728.96 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167407707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).