2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C26H22F3N5O3S — CID 154932702

About 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 154932702) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 154932702
• Molecular Formula: C26H22F3N5O3S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.14
• IUPAC Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: C/C=C/C(F)(F)c1cc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)c(O)c(=O)n4c3)C2=S)ccc1C#N
• InChI: InChI=1S/C26H22F3N5O3S/c1-5-9-26(28,29)17-10-15(8-7-14(17)12-30)33-23(37)25(3,4)34(24(33)38)16-11-18(27)21-31-19(6-2)20(35)22(36)32(21)13-16/h5,7-11,13,35H,6H2,1-4H3/b9-5+
• InChIKey: XNNBKJADDPDUJY-WEVVVXLNSA-N
• XLogP: 4.56
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 154932702) is 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is C/C=C/C(F)(F)c1cc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)c(O)c(=O)n4c3)C2=S)ccc1C#N.

What is the InChIKey of 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is XNNBKJADDPDUJY-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c1-5-9-26(28,29)17-10-15(8-7-14(17)12-30)33-23(37)25(3,4)34(24(33)38)16-11-18(27)21-31-19(6-2)20(35)22(36)32(21)13-16/h5,7-11,13,35H,6H2,1-4H3/b9-5+.

What are the key properties of 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 541.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 154932702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).