6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate

C85H96F6N16O13Si3 — CID 157286530

About 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate

6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate (PubChem CID 157286530) has the molecular formula C85H96F6N16O13Si3 and a molecular weight of 1748.05 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate
• PubChem CID: 157286530
• Molecular Formula: C85H96F6N16O13Si3
• Molecular Weight: 1748.05 g/mol
• Exact Mass: 1746.66
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate
• SMILES: C=C(C(=O)OC)n1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O.COC(=O)C(CN(C)C)n1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O.C[Si](C)(C)CCOCn1c(Cc2n[nH]c(=O)c3ccccc23)nc2cc(OCC(F)F)c(C#N)cc21
• InChI: InChI=1S/C31H38F2N6O5Si.C29H31F2N5O5Si.C25H27F2N5O3Si/c1-37(2)17-26(31(41)42-3)39-30(40)22-10-8-7-9-21(22)23(36-39)15-29-35-24-14-27(44-18-28(32)33)20(16-34)13-25(24)38(29)19-43-11-12-45(4,5)6;1-18(29(38)39-2)36-28(37)21-9-7-6-8-20(21)22(34-36)14-27-33-23-13-25(41-16-26(30)31)19(15-32)12-24(23)35(27)17-40-10-11-42(3,4)5;1-36(2,3)9-8-34-15-32-21-10-16(13-28)22(35-14-23(26)27)11-20(21)29-24(32)12-19-17-6-4-5-7-18(17)25(33)31-30-19/h7-10,13-14,26,28H,11-12,15,17-19H2,1-6H3;6-9,12-13,26H,1,10-11,14,16-17H2,2-5H3;4-7,10-11,23H,8-9,12,14-15H2,1-3H3,(H,31,33)
• InChIKey: BAHLFOKZHSKCFI-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 351.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.05
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate (CID 157286530) is 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate is C=C(C(=O)OC)n1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O.COC(=O)C(CN(C)C)n1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O.C[Si](C)(C)CCOCn1c(Cc2n[nH]c(=O)c3ccccc23)nc2cc(OCC(F)F)c(C#N)cc21.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate?

The InChIKey is BAHLFOKZHSKCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O5Si.C29H31F2N5O5Si.C25H27F2N5O3Si/c1-37(2)17-26(31(41)42-3)39-30(40)22-10-8-7-9-21(22)23(36-39)15-29-35-24-14-27(44-18-28(32)33)20(16-34)13-25(24)38(29)19-43-11-12-45(4,5)6;1-18(29(38)39-2)36-28(37)21-9-7-6-8-20(21)22(34-36)14-27-33-23-13-25(41-16-26(30)31)19(15-32)12-24(23)35(27)17-40-10-11-42(3,4)5;1-36(2,3)9-8-34-15-32-21-10-16(13-28)22(35-14-23(26)27)11-20(21)29-24(32)12-19-17-6-4-5-7-18(17)25(33)31-30-19/h7-10,13-14,26,28H,11-12,15,17-19H2,1-6H3;6-9,12-13,26H,1,10-11,14,16-17H2,2-5H3;4-7,10-11,23H,8-9,12,14-15H2,1-3H3,(H,31,33).

What are the key properties of 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate?

6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate has a molecular weight of 1748.05 g/mol, XLogP of 13.94, 36 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-3-(dimethylamino)propanoate;methyl 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]prop-2-enoate is sourced from PubChem (CID 157286530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).