benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate

C30H30FN5O4 — CID 89078494

About benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate

benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate (PubChem CID 89078494) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate
• PubChem CID: 89078494
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate
• SMILES: CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)C(C=O)C1
• InChI: InChI=1S/C30H30FN5O4/c1-2-27(21-12-13-35(24(14-21)18-37)30(39)40-19-20-6-4-3-5-7-20)34-29(38)26-15-32-17-28-25(26)16-33-36(28)23-10-8-22(31)9-11-23/h3-11,15-18,21,24,27H,2,12-14,19H2,1H3,(H,34,38)/t21?,24?,27-/m0/s1
• InChIKey: UXTIOFCVZPJABA-CGYPVTCASA-N
• XLogP: 4.68
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate (CID 89078494) is benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate is CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)C(C=O)C1.

What is the InChIKey of benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate?

The InChIKey is UXTIOFCVZPJABA-CGYPVTCASA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-2-27(21-12-13-35(24(14-21)18-37)30(39)40-19-20-6-4-3-5-7-20)34-29(38)26-15-32-17-28-25(26)16-33-36(28)23-10-8-22(31)9-11-23/h3-11,15-18,21,24,27H,2,12-14,19H2,1H3,(H,34,38)/t21?,24?,27-/m0/s1.

What are the key properties of benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate?

benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]-2-formylpiperidine-1-carboxylate is sourced from PubChem (CID 89078494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).