[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate

C36H47FN2O5 — CID 155730999

About [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate

[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate (PubChem CID 155730999) has the molecular formula C36H47FN2O5 and a molecular weight of 606.78 g/mol. Its IUPAC name is [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate.

Molecular Properties

• Compound Name: [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate
• PubChem CID: 155730999
• Molecular Formula: C36H47FN2O5
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.35
• IUPAC Name: [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate
• SMILES: CC[C@@H](c1cccc(C(=O)Oc2cc(CN(C(C)C)C(C)C)c(-c3ccnc(OC)c3)cc2F)c1)[C@H](C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47FN2O5/c1-11-29(24(6)34(40)44-36(7,8)9)25-13-12-14-27(17-25)35(41)43-32-18-28(21-39(22(2)3)23(4)5)30(20-31(32)37)26-15-16-38-33(19-26)42-10/h12-20,22-24,29H,11,21H2,1-10H3/t24-,29+/m0/s1
• InChIKey: SSUPVNZPDBQGEU-PWUYWRBVSA-N
• XLogP: 8.21
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate?

The IUPAC name of [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate (CID 155730999) is [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate.

What is the SMILES notation for [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate?

The canonical SMILES for [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate is CC[C@@H](c1cccc(C(=O)Oc2cc(CN(C(C)C)C(C)C)c(-c3ccnc(OC)c3)cc2F)c1)[C@H](C)C(=O)OC(C)(C)C.

What is the InChIKey of [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate?

The InChIKey is SSUPVNZPDBQGEU-PWUYWRBVSA-N. The full InChI is InChI=1S/C36H47FN2O5/c1-11-29(24(6)34(40)44-36(7,8)9)25-13-12-14-27(17-25)35(41)43-32-18-28(21-39(22(2)3)23(4)5)30(20-31(32)37)26-15-16-38-33(19-26)42-10/h12-20,22-24,29H,11,21H2,1-10H3/t24-,29+/m0/s1.

What are the key properties of [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate?

[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate has a molecular weight of 606.78 g/mol, XLogP of 8.21, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate is sourced from PubChem (CID 155730999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).