6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C41H49F2N5O6Si — CID 174057224

About 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 174057224) has the molecular formula C41H49F2N5O6Si and a molecular weight of 773.95 g/mol. Its IUPAC name is 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 174057224
• Molecular Formula: C41H49F2N5O6Si
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.34
• IUPAC Name: 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cc(C#N)n(C(F)F)c2C)cc(-c2cc3c(cc2C(=O)OC(C)(C)C)CN(C(=O)O)CC3)n1C
• InChI: InChI=1S/C41H49F2N5O6Si/c1-24-31(21-35(45(24)9)32-18-26-16-17-46(39(51)52)23-27(26)19-33(32)37(50)53-40(3,4)5)36(49)48(34-20-29(22-44)47(25(34)2)38(42)43)28-12-14-30(15-13-28)54-55(10,11)41(6,7)8/h12-15,18-21,38H,16-17,23H2,1-11H3,(H,51,52)
• InChIKey: YFHVZSBNOFNBAO-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 130.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 174057224) is 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cc(C#N)n(C(F)F)c2C)cc(-c2cc3c(cc2C(=O)OC(C)(C)C)CN(C(=O)O)CC3)n1C.

What is the InChIKey of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is YFHVZSBNOFNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N5O6Si/c1-24-31(21-35(45(24)9)32-18-26-16-17-46(39(51)52)23-27(26)19-33(32)37(50)53-40(3,4)5)36(49)48(34-20-29(22-44)47(25(34)2)38(42)43)28-12-14-30(15-13-28)54-55(10,11)41(6,7)8/h12-15,18-21,38H,16-17,23H2,1-11H3,(H,51,52).

What are the key properties of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 773.95 g/mol, XLogP of 9.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 174057224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).