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

C42H39FN4O5 — CID 58084212

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

methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate (PubChem CID 58084212) has the molecular formula C42H39FN4O5 and a molecular weight of 698.80 g/mol. Its IUPAC name is methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate
• PubChem CID: 58084212
• Molecular Formula: C42H39FN4O5
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.29
• IUPAC Name: methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate
• SMILES: CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)C[C@H](C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H39FN4O5/c1-4-37(46-40(49)36-25-44-27-38-35(36)26-45-47(38)33-22-20-32(43)21-23-33)39(48)24-34(41(50)51-3)28(2)52-42(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,25-28,34,37H,4,24H2,1-3H3,(H,46,49)/t28-,34+,37?/m1/s1
• InChIKey: LOXZWNQYNPXVQB-YNMGCWGASA-N
• XLogP: 7.21
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	7.21
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 (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate?

The IUPAC name of methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate (CID 58084212) is methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate.

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

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

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

The InChIKey is LOXZWNQYNPXVQB-YNMGCWGASA-N. The full InChI is InChI=1S/C42H39FN4O5/c1-4-37(46-40(49)36-25-44-27-38-35(36)26-45-47(38)33-22-20-32(43)21-23-33)39(48)24-34(41(50)51-3)28(2)52-42(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,25-28,34,37H,4,24H2,1-3H3,(H,46,49)/t28-,34+,37?/m1/s1.

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

methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate has a molecular weight of 698.80 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate is sourced from PubChem (CID 58084212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).