2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide

C26H34FN4O5PS — CID 143774420

About 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide

2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide (PubChem CID 143774420) has the molecular formula C26H34FN4O5PS and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide
• PubChem CID: 143774420
• Molecular Formula: C26H34FN4O5PS
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide
• SMILES: CCOP1NC(C2=C(O)C(C(C)(C)C)N(Cc3ccc(F)c(OC)c3)C2=O)=Nc2ccccc21.CS(N)=O
• InChI: InChI=1S/C25H29FN3O4P.CH5NOS/c1-6-33-34-19-10-8-7-9-17(19)27-23(28-34)20-21(30)22(25(2,3)4)29(24(20)31)14-15-11-12-16(26)18(13-15)32-5;1-4(2)3/h7-13,22,30H,6,14H2,1-5H3,(H,27,28);2H2,1H3
• InChIKey: OZWAZIFSOUILGF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide?

The IUPAC name of 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide (CID 143774420) is 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide.

What is the SMILES notation for 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide?

The canonical SMILES for 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide is CCOP1NC(C2=C(O)C(C(C)(C)C)N(Cc3ccc(F)c(OC)c3)C2=O)=Nc2ccccc21.CS(N)=O.

What is the InChIKey of 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide?

The InChIKey is OZWAZIFSOUILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN3O4P.CH5NOS/c1-6-33-34-19-10-8-7-9-17(19)27-23(28-34)20-21(30)22(25(2,3)4)29(24(20)31)14-15-11-12-16(26)18(13-15)32-5;1-4(2)3/h7-13,22,30H,6,14H2,1-5H3,(H,27,28);2H2,1H3.

What are the key properties of 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide?

2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide has a molecular weight of 564.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide is sourced from PubChem (CID 143774420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).