3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide

C26H31BrFN5O2 — CID 167312565

About 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide

3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide (PubChem CID 167312565) has the molecular formula C26H31BrFN5O2 and a molecular weight of 544.47 g/mol. Its IUPAC name is 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
• PubChem CID: 167312565
• Molecular Formula: C26H31BrFN5O2
• Molecular Weight: 544.47 g/mol
• Exact Mass: 543.16
• IUPAC Name: 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
• SMILES: CCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1F)c1ccc(OCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C26H31BrFN5O2/c1-3-4-23(31-26(34)20(18-29)17-24-22(28)9-10-25(27)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33/h5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34)
• InChIKey: IVSDDVLAEKQCHM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?

The IUPAC name of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide (CID 167312565) is 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide.

What is the SMILES notation for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?

The canonical SMILES for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide is CCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1F)c1ccc(OCCN2CCN(C)CC2)cc1.

What is the InChIKey of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?

The InChIKey is IVSDDVLAEKQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN5O2/c1-3-4-23(31-26(34)20(18-29)17-24-22(28)9-10-25(27)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33/h5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34).

What are the key properties of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?

3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide has a molecular weight of 544.47 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 167312565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).