4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline

C33H36FN3 — CID 145242107

About 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline

4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline (PubChem CID 145242107) has the molecular formula C33H36FN3 and a molecular weight of 493.67 g/mol. Its IUPAC name is 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline
• PubChem CID: 145242107
• Molecular Formula: C33H36FN3
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.29
• IUPAC Name: 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline
• SMILES: CC/C=C(/Cc1ccc(C(C)(F)CC)cc1)Nc1ccc(-c2nccnc2-c2ccccc2CC)cc1
• InChI: InChI=1S/C33H36FN3/c1-5-10-29(23-24-13-17-27(18-14-24)33(4,34)7-3)37-28-19-15-26(16-20-28)31-32(36-22-21-35-31)30-12-9-8-11-25(30)6-2/h8-22,37H,5-7,23H2,1-4H3/b29-10-
• InChIKey: VWYQDJRETOXSAC-DANHRZQXSA-N
• XLogP: 8.92
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline?

The IUPAC name of 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline (CID 145242107) is 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline.

What is the SMILES notation for 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline?

The canonical SMILES for 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline is CC/C=C(/Cc1ccc(C(C)(F)CC)cc1)Nc1ccc(-c2nccnc2-c2ccccc2CC)cc1.

What is the InChIKey of 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline?

The InChIKey is VWYQDJRETOXSAC-DANHRZQXSA-N. The full InChI is InChI=1S/C33H36FN3/c1-5-10-29(23-24-13-17-27(18-14-24)33(4,34)7-3)37-28-19-15-26(16-20-28)31-32(36-22-21-35-31)30-12-9-8-11-25(30)6-2/h8-22,37H,5-7,23H2,1-4H3/b29-10-.

What are the key properties of 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline?

4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline has a molecular weight of 493.67 g/mol, XLogP of 8.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-ethylphenyl)pyrazin-2-yl]-N-[(Z)-1-[4-(2-fluorobutan-2-yl)phenyl]pent-2-en-2-yl]aniline is sourced from PubChem (CID 145242107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).