4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C28H28FN7O2 — CID 134436465

About 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134436465) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 134436465
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCN(C(=O)C(CN)c4ccc(F)cc4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C28H28FN7O2/c1-2-38-23-13-24(27-21(14-30)17-33-36(27)18-23)20-5-8-26(32-16-20)34-9-11-35(12-10-34)28(37)25(15-31)19-3-6-22(29)7-4-19/h3-8,13,16-18,25H,2,9-12,15,31H2,1H3
• InChIKey: RVLYHUHKAJONLN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 112.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436465) is 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)C(CN)c4ccc(F)cc4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is RVLYHUHKAJONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-2-38-23-13-24(27-21(14-30)17-33-36(27)18-23)20-5-8-26(32-16-20)34-9-11-35(12-10-34)28(37)25(15-31)19-3-6-22(29)7-4-19/h3-8,13,16-18,25H,2,9-12,15,31H2,1H3.

What are the key properties of 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134436465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).