methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate

C41H37FN4O4S — CID 58084228

About methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate

methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate (PubChem CID 58084228) has the molecular formula C41H37FN4O4S and a molecular weight of 700.84 g/mol. Its IUPAC name is methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate.

Molecular Properties

• Compound Name: methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate
• PubChem CID: 58084228
• Molecular Formula: C41H37FN4O4S
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate
• SMILES: CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C41H37FN4O4S/c1-3-36(45-39(48)35-24-43-26-37-34(35)25-44-46(37)33-21-19-32(42)20-22-33)38(47)23-28(40(49)50-2)27-51-41(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-22,24-26,28,36H,3,23,27H2,1-2H3,(H,45,48)/t28-,36?/m0/s1
• InChIKey: KMVHUAYMDHAISG-IKAFLCQNSA-N
• XLogP: 7.54
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate (CID 58084228) is methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate.

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

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

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

The InChIKey is KMVHUAYMDHAISG-IKAFLCQNSA-N. The full InChI is InChI=1S/C41H37FN4O4S/c1-3-36(45-39(48)35-24-43-26-37-34(35)25-44-46(37)33-21-19-32(42)20-22-33)38(47)23-28(40(49)50-2)27-51-41(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-22,24-26,28,36H,3,23,27H2,1-2H3,(H,45,48)/t28-,36?/m0/s1.

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

methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate has a molecular weight of 700.84 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanoate is sourced from PubChem (CID 58084228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).