O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate

C40H36FN5O3S — CID 141264526

About O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate

O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate (PubChem CID 141264526) has the molecular formula C40H36FN5O3S and a molecular weight of 685.83 g/mol. Its IUPAC name is O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate.

Molecular Properties

• Compound Name: O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate
• PubChem CID: 141264526
• Molecular Formula: C40H36FN5O3S
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate
• SMILES: CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=S)OC
• InChI: InChI=1S/C40H36FN5O3S/c1-3-34(44-37(47)33-24-42-26-36-32(33)25-43-46(36)31-21-19-30(41)20-22-31)38(48)45-35(39(50)49-2)23-40(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24-26,34-35H,3,23H2,1-2H3,(H,44,47)(H,45,48)/t34?,35-/m1/s1
• InChIKey: PDNKEENUYZDKFB-ICBMVRCQSA-N
• XLogP: 6.95
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate?

The IUPAC name of O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate (CID 141264526) is O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate.

What is the SMILES notation for O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate?

The canonical SMILES for O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=S)OC.

What is the InChIKey of O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate?

The InChIKey is PDNKEENUYZDKFB-ICBMVRCQSA-N. The full InChI is InChI=1S/C40H36FN5O3S/c1-3-34(44-37(47)33-24-42-26-36-32(33)25-43-46(36)31-21-19-30(41)20-22-31)38(48)45-35(39(50)49-2)23-40(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24-26,34-35H,3,23H2,1-2H3,(H,44,47)(H,45,48)/t34?,35-/m1/s1.

What are the key properties of O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate?

O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate has a molecular weight of 685.83 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl (2R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-4,4,4-triphenylbutanethioate is sourced from PubChem (CID 141264526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).