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

C43H41Cl2FN4O5 — CID 123226803

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

dichloromethane;methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate (PubChem CID 123226803) has the molecular formula C43H41Cl2FN4O5 and a molecular weight of 783.73 g/mol. Its IUPAC name is dichloromethane;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: dichloromethane;methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate
• PubChem CID: 123226803
• Molecular Formula: C43H41Cl2FN4O5
• Molecular Weight: 783.73 g/mol
• Exact Mass: 782.24
• IUPAC Name: dichloromethane;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.ClCCl
• InChI: InChI=1S/C42H39FN4O5.CH2Cl2/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;2-1-3/h5-23,25-28,34,37H,4,24H2,1-3H3,(H,46,49);1H2/t28-,34+,37?;/m1./s1
• InChIKey: WIYINVAFCBQVCH-MGRYHXLISA-N
• XLogP: 8.64
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.73
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;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 dichloromethane;methyl (2S)-5-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-4-oxo-2-[(1R)-1-trityloxyethyl]heptanoate (CID 123226803) is dichloromethane;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 dichloromethane;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 dichloromethane;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.ClCCl.

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

The InChIKey is WIYINVAFCBQVCH-MGRYHXLISA-N. The full InChI is InChI=1S/C42H39FN4O5.CH2Cl2/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;2-1-3/h5-23,25-28,34,37H,4,24H2,1-3H3,(H,46,49);1H2/t28-,34+,37?;/m1./s1.

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

dichloromethane;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 783.73 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;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 123226803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).