[4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride

C33H31ClFN5O2S — CID 159805149

About [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride

[4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 159805149) has the molecular formula C33H31ClFN5O2S and a molecular weight of 616.16 g/mol. Its IUPAC name is [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride
• PubChem CID: 159805149
• Molecular Formula: C33H31ClFN5O2S
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.19
• IUPAC Name: [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride
• SMILES: CC(C)(C)C(=O)Oc1ccc(-c2nc3n[nH]c(-c4cccs4)c3c(-c3ccc(N4CCCCC4)cc3)c2C#N)c(F)c1.Cl
• InChI: InChI=1S/C33H30FN5O2S.ClH/c1-33(2,3)32(40)41-22-13-14-23(25(34)18-22)29-24(19-35)27(20-9-11-21(12-10-20)39-15-5-4-6-16-39)28-30(26-8-7-17-42-26)37-38-31(28)36-29;/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,36,37,38);1H
• InChIKey: TVWVZMMKMCAXIP-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride?

The IUPAC name of [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride (CID 159805149) is [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride.

What is the SMILES notation for [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride?

The canonical SMILES for [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride is CC(C)(C)C(=O)Oc1ccc(-c2nc3n[nH]c(-c4cccs4)c3c(-c3ccc(N4CCCCC4)cc3)c2C#N)c(F)c1.Cl.

What is the InChIKey of [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride?

The InChIKey is TVWVZMMKMCAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2S.ClH/c1-33(2,3)32(40)41-22-13-14-23(25(34)18-22)29-24(19-35)27(20-9-11-21(12-10-20)39-15-5-4-6-16-39)28-30(26-8-7-17-42-26)37-38-31(28)36-29;/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,36,37,38);1H.

What are the key properties of [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride?

[4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 616.16 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 159805149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).