4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C27H21ClFN7O2 — CID 164737651

About 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 164737651) has the molecular formula C27H21ClFN7O2 and a molecular weight of 529.96 g/mol. Its IUPAC name is 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 164737651
• Molecular Formula: C27H21ClFN7O2
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.14
• IUPAC Name: 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCN(C(=O)C#Cc4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C27H21ClFN7O2/c1-2-38-22-13-23(27-19(14-30)16-32-36(27)17-22)18-3-5-25(31-15-18)34-7-9-35(10-8-34)26(37)6-4-21-11-20(29)12-24(28)33-21/h3,5,11-13,15-17H,2,7-10H2,1H3
• InChIKey: SQLYRJMPJQASCJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 99.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164737651) is 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)C#Cc4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is SQLYRJMPJQASCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O2/c1-2-38-22-13-23(27-19(14-30)16-32-36(27)17-22)18-3-5-25(31-15-18)34-7-9-35(10-8-34)26(37)6-4-21-11-20(29)12-24(28)33-21/h3,5,11-13,15-17H,2,7-10H2,1H3.

What are the key properties of 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 529.96 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[3-(6-chloro-4-fluoro-2-pyridinyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164737651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).