4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C27H27FN6O2S — CID 174165869

About 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165869) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174165869
• Molecular Formula: C27H27FN6O2S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ncc2cc(-c3sc(C(=O)N4CCCC(N)C4)cc3-c3ccc(C#N)c(F)c3)cnc21
• InChI: InChI=1S/C27H27FN6O2S/c1-27(2,36)15-34-25-19(13-32-34)8-18(12-31-25)24-21(16-5-6-17(11-29)22(28)9-16)10-23(37-24)26(35)33-7-3-4-20(30)14-33/h5-6,8-10,12-13,20,36H,3-4,7,14-15,30H2,1-2H3
• InChIKey: BLXJCBWPWGEPEL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174165869) is 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3sc(C(=O)N4CCCC(N)C4)cc3-c3ccc(C#N)c(F)c3)cnc21.

What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is BLXJCBWPWGEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-27(2,36)15-34-25-19(13-32-34)8-18(12-31-25)24-21(16-5-6-17(11-29)22(28)9-16)10-23(37-24)26(35)33-7-3-4-20(30)14-33/h5-6,8-10,12-13,20,36H,3-4,7,14-15,30H2,1-2H3.

What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 518.62 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).