tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate

C37H41Cl2FN4O5 — CID 166066423

About tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 166066423) has the molecular formula C37H41Cl2FN4O5 and a molecular weight of 711.66 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 166066423
• Molecular Formula: C37H41Cl2FN4O5
• Molecular Weight: 711.66 g/mol
• Exact Mass: 710.24
• IUPAC Name: tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN[C@](C)(COC(C)(C)C)C(=O)OC(C)(C)C)c4F)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C37H41Cl2FN4O5/c1-35(2,3)48-21-37(7,34(46)49-36(4,5)6)42-19-22-17-18-41-32(31(22)40)43-28-14-10-12-25(30(28)39)24-11-9-13-26(29(24)38)27-16-15-23(20-45)33(44-27)47-8/h9-18,20,42H,19,21H2,1-8H3,(H,41,43)/t37-/m1/s1
• InChIKey: LJZQIXFKFZSNJT-DIPNUNPCSA-N
• XLogP: 8.83
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 166066423) is tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN[C@](C)(COC(C)(C)C)C(=O)OC(C)(C)C)c4F)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is LJZQIXFKFZSNJT-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H41Cl2FN4O5/c1-35(2,3)48-21-37(7,34(46)49-36(4,5)6)42-19-22-17-18-41-32(31(22)40)43-28-14-10-12-25(30(28)39)24-11-9-13-26(29(24)38)27-16-15-23(20-45)33(44-27)47-8/h9-18,20,42H,19,21H2,1-8H3,(H,41,43)/t37-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate?

tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 711.66 g/mol, XLogP of 8.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 166066423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).