2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol

C₂₂H₂₁F₂N₃O — CID 122186024

About 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol

2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol (PubChem CID 122186024) has the molecular formula C₂₂H₂₁F₂N₃O and a molecular weight of 381.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
• PubChem CID: 122186024
• Molecular Formula: C₂₂H₂₁F₂N₃O
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
• SMILES: CN1CCN(c2cccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)c2)CC1
• InChI: InChI=1S/C22H21F2N3O/c1-26-7-9-27(10-8-26)17-4-2-3-15(11-17)18-5-6-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-6,11-14,28H,7-10H2,1H3
• InChIKey: AJGHEMDMZKKTSJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?

The IUPAC name of 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol (CID 122186024) is 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol.

What is the SMILES notation for 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?

The canonical SMILES for 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol is CN1CCN(c2cccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)c2)CC1.

What is the InChIKey of 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?

The InChIKey is AJGHEMDMZKKTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-26-7-9-27(10-8-26)17-4-2-3-15(11-17)18-5-6-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-6,11-14,28H,7-10H2,1H3.

What are the key properties of 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol?

2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol has a molecular weight of 381.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol is sourced from PubChem (CID 122186024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122186024 — identifiers, structure, computed properties (public domain)

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