tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate

C35H44F2N6O5S — CID 166786379

About tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 166786379) has the molecular formula C35H44F2N6O5S and a molecular weight of 698.84 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 166786379
• Molecular Formula: C35H44F2N6O5S
• Molecular Weight: 698.84 g/mol
• Exact Mass: 698.31
• IUPAC Name: tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1Cn1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCCS(C)(C)C)c2ccccc2c1=O
• InChI: InChI=1S/C35H44F2N6O5S/c1-35(2,3)48-34(45)41-13-9-10-24(41)20-43-33(44)26-12-8-7-11-25(26)27(40-43)18-32-39-28-17-30(47-21-31(36)37)23(19-38)16-29(28)42(32)22-46-14-15-49(4,5)6/h7-8,11-12,16-17,24,31H,9-10,13-15,18,20-22H2,1-6H3
• InChIKey: XKFASYAWEFHZRO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 124.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 166786379) is tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3n2COCCS(C)(C)C)c2ccccc2c1=O.

What is the InChIKey of tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is XKFASYAWEFHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N6O5S/c1-35(2,3)48-34(45)41-13-9-10-24(41)20-43-33(44)26-12-8-7-11-25(26)27(40-43)18-32-39-28-17-30(47-21-31(36)37)23(19-38)16-29(28)42(32)22-46-14-15-49(4,5)6/h7-8,11-12,16-17,24,31H,9-10,13-15,18,20-22H2,1-6H3.

What are the key properties of tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 698.84 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).