2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine

C38H38F4N4O2 — CID 102333921

IUPAC2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine
SMILESCCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cnc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)cn2)c1F
InChIInChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-46-32(24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyMZJXVGGMJRXOJX-UHFFFAOYSA-N
MW658.74 g/mol
LogP10.41
Rot. Bonds16

About 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine

2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine (PubChem CID 102333921) has the molecular formula C38H38F4N4O2 and a molecular weight of 658.74 g/mol. Its IUPAC name is 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine.

Molecular Properties

Compound Name2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine
PubChem CID102333921
Molecular FormulaC38H38F4N4O2
Molecular Weight658.74 g/mol
Exact Mass658.29
IUPAC Name2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine
SMILESCCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cnc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)cn2)c1F
InChIInChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-46-32(24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyMZJXVGGMJRXOJX-UHFFFAOYSA-N
XLogP10.41
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine?
The IUPAC name of 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine (CID 102333921) is 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine.
What is the SMILES notation for 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine?
The canonical SMILES for 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine is CCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cnc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)cn2)c1F.
What is the InChIKey of 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine?
The InChIKey is MZJXVGGMJRXOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-46-32(24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine?
2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine has a molecular weight of 658.74 g/mol, XLogP of 10.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrazine is sourced from PubChem (CID 102333921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).