[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate

C25H24ClF2N5O5S2 — CID 87679672

About [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate

[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate (PubChem CID 87679672) has the molecular formula C25H24ClF2N5O5S2 and a molecular weight of 612.08 g/mol. Its IUPAC name is [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate.

Molecular Properties

• Compound Name: [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate
• PubChem CID: 87679672
• Molecular Formula: C25H24ClF2N5O5S2
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.09
• IUPAC Name: [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate
• SMILES: O=CON(C1CCN(c2ccc(-n3ccnc3CN3CCC(F)C3)cc2F)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)s1
• InChI: InChI=1S/C25H24ClF2N5O5S2/c26-23-4-2-19(39-23)7-12-40(36,37)33(38-16-34)22-6-10-32(25(22)35)21-3-1-18(13-20(21)28)31-11-8-29-24(31)15-30-9-5-17(27)14-30/h1-4,7-8,11-13,16-17,22H,5-6,9-10,14-15H2/b12-7+
• InChIKey: LGQFGFGSKQHTGB-KPKJPENVSA-N
• XLogP: 3.77
• TPSA: 105.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The IUPAC name of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate (CID 87679672) is [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate.

What is the SMILES notation for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The canonical SMILES for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate is O=CON(C1CCN(c2ccc(-n3ccnc3CN3CCC(F)C3)cc2F)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)s1.

What is the InChIKey of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The InChIKey is LGQFGFGSKQHTGB-KPKJPENVSA-N. The full InChI is InChI=1S/C25H24ClF2N5O5S2/c26-23-4-2-19(39-23)7-12-40(36,37)33(38-16-34)22-6-10-32(25(22)35)21-3-1-18(13-20(21)28)31-11-8-29-24(31)15-30-9-5-17(27)14-30/h1-4,7-8,11-13,16-17,22H,5-6,9-10,14-15H2/b12-7+.

What are the key properties of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate?

[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate has a molecular weight of 612.08 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate is sourced from PubChem (CID 87679672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).