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

C29H27ClFN7O2 — CID 146668486

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

4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146668486) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146668486
• Molecular Formula: C29H27ClFN7O2
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.19
• IUPAC Name: 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCN(C(=O)C(C)/C=C/c4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H27ClFN7O2/c1-3-40-24-14-25(28-21(15-32)17-34-38(28)18-24)20-5-7-27(33-16-20)36-8-10-37(11-9-36)29(39)19(2)4-6-23-12-22(31)13-26(30)35-23/h4-7,12-14,16-19H,3,8-11H2,1-2H3/b6-4+
• InChIKey: JBYMFOWJFZUGEI-GQCTYLIASA-N
• XLogP: 4.85
• TPSA: 99.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146668486) is 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)C(C)/C=C/c4cc(F)cc(Cl)n4)CC3)nc2)c2c(C#N)cnn2c1.

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

The InChIKey is JBYMFOWJFZUGEI-GQCTYLIASA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c1-3-40-24-14-25(28-21(15-32)17-34-38(28)18-24)20-5-7-27(33-16-20)36-8-10-37(11-9-36)29(39)19(2)4-6-23-12-22(31)13-26(30)35-23/h4-7,12-14,16-19H,3,8-11H2,1-2H3/b6-4+.

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

4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 560.03 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(E)-4-(6-chloro-4-fluoro-2-pyridinyl)-2-methylbut-3-enoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146668486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).