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

C33H39F3N6O2Si — CID 167407655

About 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

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 (PubChem CID 167407655) has the molecular formula C33H39F3N6O2Si and a molecular weight of 636.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167407655
• Molecular Formula: C33H39F3N6O2Si
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.29
• IUPAC Name: 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
• SMILES: Cc1c2c(nn1C1CC1)C(=O)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2c1ccc(N2CCC(F)(F)CC2)cc1F
• InChI: InChI=1S/C33H39F3N6O2Si/c1-21-29-30(38-42(21)22-5-6-22)32(43)41(24-8-10-28-27(18-24)37-19-40(28)20-44-15-16-45(2,3)4)31(29)25-9-7-23(17-26(25)34)39-13-11-33(35,36)12-14-39/h7-10,17-19,22,31H,5-6,11-16,20H2,1-4H3
• InChIKey: GEZVQDZOBCETNY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c2c(nn1C1CC1)C(=O)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2c1ccc(N2CCC(F)(F)CC2)cc1F.

What is the InChIKey of 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?

The InChIKey is GEZVQDZOBCETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O2Si/c1-21-29-30(38-42(21)22-5-6-22)32(43)41(24-8-10-28-27(18-24)37-19-40(28)20-44-15-16-45(2,3)4)31(29)25-9-7-23(17-26(25)34)39-13-11-33(35,36)12-14-39/h7-10,17-19,22,31H,5-6,11-16,20H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 636.80 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167407655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).