N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide

C37H42F5N5O5SSi — CID 165152845

About N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 165152845) has the molecular formula C37H42F5N5O5SSi and a molecular weight of 791.92 g/mol. Its IUPAC name is N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 165152845
• Molecular Formula: C37H42F5N5O5SSi
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.26
• IUPAC Name: N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: C[Si](C)(C)CCOCn1ncc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)C3CCCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
• InChI: InChI=1S/C37H42F5N5O5SSi/c1-54(2,3)17-16-52-22-46-36(48)28-14-13-27(18-25(28)20-44-46)45(21-26-12-11-24(19-43-26)23-8-5-4-6-9-23)37(49)29-10-7-15-47(29)53(50,51)35-33(41)31(39)30(38)32(40)34(35)42/h11-14,18-20,23,29H,4-10,15-17,21-22H2,1-3H3
• InChIKey: DFGUKALNGNFQCI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 114.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.92
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 165152845) is N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide is C[Si](C)(C)CCOCn1ncc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)C3CCCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.

What is the InChIKey of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is DFGUKALNGNFQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F5N5O5SSi/c1-54(2,3)17-16-52-22-46-36(48)28-14-13-27(18-25(28)20-44-46)45(21-26-12-11-24(19-43-26)23-8-5-4-6-9-23)37(49)29-10-7-15-47(29)53(50,51)35-33(41)31(39)30(38)32(40)34(35)42/h11-14,18-20,23,29H,4-10,15-17,21-22H2,1-3H3.

What are the key properties of N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?

N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 791.92 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).