[[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate

C23H19F7N4O5S — CID 134586572

About [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate

[[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 134586572) has the molecular formula C23H19F7N4O5S and a molecular weight of 596.48 g/mol. Its IUPAC name is [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 134586572
• Molecular Formula: C23H19F7N4O5S
• Molecular Weight: 596.48 g/mol
• Exact Mass: 596.10
• IUPAC Name: [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c2c(F)cc(NCc3c(F)ccc(F)c3CN3CCC3)cc2F)no1
• InChI: InChI=1S/C23H19F7N4O5S/c1-12-7-20(32-38-12)34(39-22(35)23(28,29)30)40(36,37)21-18(26)8-13(9-19(21)27)31-10-14-15(11-33-5-2-6-33)17(25)4-3-16(14)24/h3-4,7-9,31H,2,5-6,10-11H2,1H3
• InChIKey: YDBHSGHEQOAHPH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate (CID 134586572) is [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate is Cc1cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c2c(F)cc(NCc3c(F)ccc(F)c3CN3CCC3)cc2F)no1.

What is the InChIKey of [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is YDBHSGHEQOAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N4O5S/c1-12-7-20(32-38-12)34(39-22(35)23(28,29)30)40(36,37)21-18(26)8-13(9-19(21)27)31-10-14-15(11-33-5-2-6-33)17(25)4-3-16(14)24/h3-4,7-9,31H,2,5-6,10-11H2,1H3.

What are the key properties of [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate?

[[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 596.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).