2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine

C27H23F4N3O — CID 130261761

IUPAC2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine
SMILESC=Cc1ccc(-c2ncc(-c3ccc(C#CC4CCC(OCC)C(F)(F)C4)c(F)c3F)cn2)cn1
InChIInChI=1S/C27H23F4N3O/c1-3-21-10-8-19(14-32-21)26-33-15-20(16-34-26)22-11-9-18(24(28)25(22)29)7-5-17-6-12-23(35-4-2)27(30,31)13-17/h3,8-11,14-17,23H,1,4,6,12-13H2,2H3
InChIKeySQWHQONXMJOVPA-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.32
Rot. Bonds5

About 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine

2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine (PubChem CID 130261761) has the molecular formula C27H23F4N3O and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine.

Molecular Properties

Compound Name2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine
PubChem CID130261761
Molecular FormulaC27H23F4N3O
Molecular Weight481.49 g/mol
Exact Mass481.18
IUPAC Name2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine
SMILESC=Cc1ccc(-c2ncc(-c3ccc(C#CC4CCC(OCC)C(F)(F)C4)c(F)c3F)cn2)cn1
InChIInChI=1S/C27H23F4N3O/c1-3-21-10-8-19(14-32-21)26-33-15-20(16-34-26)22-11-9-18(24(28)25(22)29)7-5-17-6-12-23(35-4-2)27(30,31)13-17/h3,8-11,14-17,23H,1,4,6,12-13H2,2H3
InChIKeySQWHQONXMJOVPA-UHFFFAOYSA-N
XLogP6.32
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine?
The IUPAC name of 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine (CID 130261761) is 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine.
What is the SMILES notation for 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine?
The canonical SMILES for 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine is C=Cc1ccc(-c2ncc(-c3ccc(C#CC4CCC(OCC)C(F)(F)C4)c(F)c3F)cn2)cn1.
What is the InChIKey of 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine?
The InChIKey is SQWHQONXMJOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O/c1-3-21-10-8-19(14-32-21)26-33-15-20(16-34-26)22-11-9-18(24(28)25(22)29)7-5-17-6-12-23(35-4-2)27(30,31)13-17/h3,8-11,14-17,23H,1,4,6,12-13H2,2H3.
What are the key properties of 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine?
2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine has a molecular weight of 481.49 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethenyl-3-pyridinyl)-5-[4-[2-(4-ethoxy-3,3-difluorocyclohexyl)ethynyl]-2,3-difluorophenyl]pyrimidine is sourced from PubChem (CID 130261761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).