4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C28H28ClFN4O7 — CID 166021427

About 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 166021427) has the molecular formula C28H28ClFN4O7 and a molecular weight of 587.00 g/mol. Its IUPAC name is 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 166021427
• Molecular Formula: C28H28ClFN4O7
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.16
• IUPAC Name: 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O/N=C(\N)c1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H28ClFN4O7/c1-28(2,3)40-27(37)33-22(26(36)38-16-17-7-5-4-6-8-17)14-23(35)41-34-24(31)18-9-11-20(12-10-18)39-25-21(30)13-19(29)15-32-25/h4-13,15,22H,14,16H2,1-3H3,(H2,31,34)(H,33,37)/t22-/m1/s1
• InChIKey: PVFNEGOPQIOPFR-JOCHJYFZSA-N
• XLogP: 4.86
• TPSA: 151.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 166021427) is 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@H](CC(=O)O/N=C(\N)c1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is PVFNEGOPQIOPFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28ClFN4O7/c1-28(2,3)40-27(37)33-22(26(36)38-16-17-7-5-4-6-8-17)14-23(35)41-34-24(31)18-9-11-20(12-10-18)39-25-21(30)13-19(29)15-32-25/h4-13,15,22H,14,16H2,1-3H3,(H2,31,34)(H,33,37)/t22-/m1/s1.

What are the key properties of 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 587.00 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 166021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).