5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide

C34H47ClFN3O4Si — CID 174134212

About 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide

5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (PubChem CID 174134212) has the molecular formula C34H47ClFN3O4Si and a molecular weight of 644.30 g/mol. Its IUPAC name is 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
• PubChem CID: 174134212
• Molecular Formula: C34H47ClFN3O4Si
• Molecular Weight: 644.30 g/mol
• Exact Mass: 643.30
• IUPAC Name: 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
• SMILES: Cn1cnc(C2CC3CC(O)(C#CC4(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O)C4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C34H47ClFN3O4Si/c1-31(2,3)44(7,8)43-34(18-24(19-34)32(4,5)41)12-11-33(42)16-22-13-21(14-23(22)17-33)28-29(39(6)20-37-28)30(40)38-25-9-10-27(36)26(35)15-25/h9-10,15,20-24,41-42H,13-14,16-19H2,1-8H3,(H,38,40)
• InChIKey: JODKBTVPRLFCMX-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.30
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?

The IUPAC name of 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (CID 174134212) is 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.

What is the SMILES notation for 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?

The canonical SMILES for 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is Cn1cnc(C2CC3CC(O)(C#CC4(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O)C4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?

The InChIKey is JODKBTVPRLFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClFN3O4Si/c1-31(2,3)44(7,8)43-34(18-24(19-34)32(4,5)41)12-11-33(42)16-22-13-21(14-23(22)17-33)28-29(39(6)20-37-28)30(40)38-25-9-10-27(36)26(35)15-25/h9-10,15,20-24,41-42H,13-14,16-19H2,1-8H3,(H,38,40).

What are the key properties of 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?

5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide has a molecular weight of 644.30 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 174134212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).