3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C₂₈H₃₆N₆O₂S — CID 155030055

About 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 155030055) has the molecular formula C₂₈H₃₆N₆O₂S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 155030055
• Molecular Formula: C₂₈H₃₆N₆O₂S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: CCSNC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C28H36N6O2S/c1-2-37-31-28(35)23-19-24(33-13-11-21(12-14-33)32-15-17-36-18-16-32)25-26(20-7-6-8-20)30-34(27(25)29-23)22-9-4-3-5-10-22/h3-5,9-10,19-21H,2,6-8,11-18H2,1H3,(H,31,35)
• InChIKey: WZFRHMMJFCZXNL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 155030055) is 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is CCSNC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is WZFRHMMJFCZXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-2-37-31-28(35)23-19-24(33-13-11-21(12-14-33)32-15-17-36-18-16-32)25-26(20-7-6-8-20)30-34(27(25)29-23)22-9-4-3-5-10-22/h3-5,9-10,19-21H,2,6-8,11-18H2,1H3,(H,31,35).

What are the key properties of 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 155030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155030055 — identifiers, structure, computed properties (public domain)

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