[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate

C26H26ClFN4O4S — CID 59763974

About [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate

[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (PubChem CID 59763974) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
• PubChem CID: 59763974
• Molecular Formula: C26H26ClFN4O4S
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.13
• IUPAC Name: [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
• SMILES: CCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1
• InChI: InChI=1S/C26H26ClFN4O4S/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35/h7-14H,5-6H2,1-4H3,(H2,29,31)
• InChIKey: NBRCFFHSVYOWOP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?

The IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (CID 59763974) is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.

What is the SMILES notation for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?

The canonical SMILES for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is CCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.

What is the InChIKey of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?

The InChIKey is NBRCFFHSVYOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-5-19-11-17(12-20(6-2)30-19)26(24(33)32(3)25(29)31-26)16-7-8-23(28)22(13-16)15-9-18(27)14-21(10-15)36-37(4,34)35/h7-14H,5-6H2,1-4H3,(H2,29,31).

What are the key properties of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?

[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate has a molecular weight of 545.04 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is sourced from PubChem (CID 59763974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).