(1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine

C23H24ClFN4 — CID 166877266

About (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine

(1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine (PubChem CID 166877266) has the molecular formula C23H24ClFN4 and a molecular weight of 410.92 g/mol. Its IUPAC name is (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine
• PubChem CID: 166877266
• Molecular Formula: C23H24ClFN4
• Molecular Weight: 410.92 g/mol
• Exact Mass: 410.17
• IUPAC Name: (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine
• SMILES: C=C/C(=C\N=C\C)NC(=C)Cc1ccc(-c2cnc(C)c(/C(Cl)=C\C)n2)cc1F
• InChI: InChI=1S/C23H24ClFN4/c1-6-19(13-26-8-3)28-15(4)11-17-9-10-18(12-21(17)25)22-14-27-16(5)23(29-22)20(24)7-2/h6-10,12-14,28H,1,4,11H2,2-3,5H3/b19-13+,20-7+,26-8+
• InChIKey: RQWPJLTXWHNJQI-OGRGKPKJSA-N
• XLogP: 5.95
• TPSA: 50.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.92
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine?

The IUPAC name of (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine (CID 166877266) is (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine.

What is the SMILES notation for (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine?

The canonical SMILES for (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine is C=C/C(=C\N=C\C)NC(=C)Cc1ccc(-c2cnc(C)c(/C(Cl)=C\C)n2)cc1F.

What is the InChIKey of (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine?

The InChIKey is RQWPJLTXWHNJQI-OGRGKPKJSA-N. The full InChI is InChI=1S/C23H24ClFN4/c1-6-19(13-26-8-3)28-15(4)11-17-9-10-18(12-21(17)25)22-14-27-16(5)23(29-22)20(24)7-2/h6-10,12-14,28H,1,4,11H2,2-3,5H3/b19-13+,20-7+,26-8+.

What are the key properties of (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine?

(1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine has a molecular weight of 410.92 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 166877266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).