2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine

C33H44F3N3O2 — CID 18397192

About 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine

2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine (PubChem CID 18397192) has the molecular formula C33H44F3N3O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine
• PubChem CID: 18397192
• Molecular Formula: C33H44F3N3O2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.34
• IUPAC Name: 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine
• SMILES: CCCCCCCCOc1ccc(-c2cnc(-c3ccc(OC[C@@H](F)CCCCCCCC)c(F)c3F)nc2)cn1
• InChI: InChI=1S/C33H44F3N3O2/c1-3-5-7-9-11-13-15-27(34)24-41-29-18-17-28(31(35)32(29)36)33-38-22-26(23-39-33)25-16-19-30(37-21-25)40-20-14-12-10-8-6-4-2/h16-19,21-23,27H,3-15,20,24H2,1-2H3/t27-/m0/s1
• InChIKey: DPZYRWRHCZYJAG-MHZLTWQESA-N
• XLogP: 9.69
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine?

The IUPAC name of 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine (CID 18397192) is 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine.

What is the SMILES notation for 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine?

The canonical SMILES for 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc(OC[C@@H](F)CCCCCCCC)c(F)c3F)nc2)cn1.

What is the InChIKey of 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine?

The InChIKey is DPZYRWRHCZYJAG-MHZLTWQESA-N. The full InChI is InChI=1S/C33H44F3N3O2/c1-3-5-7-9-11-13-15-27(34)24-41-29-18-17-28(31(35)32(29)36)33-38-22-26(23-39-33)25-16-19-30(37-21-25)40-20-14-12-10-8-6-4-2/h16-19,21-23,27H,3-15,20,24H2,1-2H3/t27-/m0/s1.

What are the key properties of 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine?

2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine has a molecular weight of 571.73 g/mol, XLogP of 9.69, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine is sourced from PubChem (CID 18397192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).