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

C₃₄H₄₂F₂N₂O₆ — CID 155731101

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

[2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 155731101) has the molecular formula C₃₄H₄₂F₂N₂O₆ and a molecular weight of 612.71 g/mol. Its IUPAC name is [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

• Compound Name: [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• PubChem CID: 155731101
• Molecular Formula: C₃₄H₄₂F₂N₂O₆
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.30
• IUPAC Name: [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)OC(C)(C)C)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C34H42F2N2O6/c1-19(2)38(20(3)4)18-23-15-22(13-14-24(23)26-16-29(42-9)37-17-27(26)35)33(41)43-28-12-10-11-25(30(28)36)31(39)21(5)32(40)44-34(6,7)8/h10-17,19-21,31,39H,18H2,1-9H3/t21-,31+/m0/s1
• InChIKey: BRSFDFDXVCLAHA-JCOAXYOVSA-N
• XLogP: 6.88
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 155731101) is [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

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

The canonical SMILES for [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)[C@H](C)C(=O)OC(C)(C)C)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.

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

The InChIKey is BRSFDFDXVCLAHA-JCOAXYOVSA-N. The full InChI is InChI=1S/C34H42F2N2O6/c1-19(2)38(20(3)4)18-23-15-22(13-14-24(23)26-16-29(42-9)37-17-27(26)35)33(41)43-28-12-10-11-25(30(28)36)31(39)21(5)32(40)44-34(6,7)8/h10-17,19-21,31,39H,18H2,1-9H3/t21-,31+/m0/s1.

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

[2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 612.71 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 155731101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731101 — identifiers, structure, computed properties (public domain)

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