[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

C23H20ClF5N4O5S2 — CID 134585599

About [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 134585599) has the molecular formula C23H20ClF5N4O5S2 and a molecular weight of 627.01 g/mol. Its IUPAC name is [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 134585599
• Molecular Formula: C23H20ClF5N4O5S2
• Molecular Weight: 627.01 g/mol
• Exact Mass: 626.05
• IUPAC Name: [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• SMILES: COC1CN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c3cscn3)cc2Cl)C1
• InChI: InChI=1S/C23H20ClF5N4O5S2/c1-37-14-9-32(10-14)8-13-3-2-4-17(25)15(13)7-30-19-6-18(26)20(5-16(19)24)40(35,36)33(21-11-39-12-31-21)38-22(34)23(27,28)29/h2-6,11-12,14,30H,7-10H2,1H3
• InChIKey: AASFLWDSUXUPRU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (CID 134585599) is [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is COC1CN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c3cscn3)cc2Cl)C1.

What is the InChIKey of [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is AASFLWDSUXUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF5N4O5S2/c1-37-14-9-32(10-14)8-13-3-2-4-17(25)15(13)7-30-19-6-18(26)20(5-16(19)24)40(35,36)33(21-11-39-12-31-21)38-22(34)23(27,28)29/h2-6,11-12,14,30H,7-10H2,1H3.

What are the key properties of [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 627.01 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134585599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).