2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid

C35H44FN2O7P — CID 165090224

About 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid

2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid (PubChem CID 165090224) has the molecular formula C35H44FN2O7P and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
• PubChem CID: 165090224
• Molecular Formula: C35H44FN2O7P
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.29
• IUPAC Name: 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
• SMILES: Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C35H44FN2O7P/c1-21(2)38(22(3)4)20-28-17-27(12-13-30(28)31-16-23(5)37-19-32(31)36)35(40)45-29-9-7-8-26(18-29)33(25-10-11-25)24(6)34(39)44-14-15-46(41,42)43/h7-9,12-13,16-19,21-22,24-25,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43)/t24-,33-/m0/s1
• InChIKey: NOLZKPZLRPPAHO-RBBQXQBVSA-N
• XLogP: 6.88
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The IUPAC name of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid (CID 165090224) is 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid.

What is the SMILES notation for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The canonical SMILES for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid is Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The InChIKey is NOLZKPZLRPPAHO-RBBQXQBVSA-N. The full InChI is InChI=1S/C35H44FN2O7P/c1-21(2)38(22(3)4)20-28-17-27(12-13-30(28)31-16-23(5)37-19-32(31)36)35(40)45-29-9-7-8-26(18-29)33(25-10-11-25)24(6)34(39)44-14-15-46(41,42)43/h7-9,12-13,16-19,21-22,24-25,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43)/t24-,33-/m0/s1.

What are the key properties of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid has a molecular weight of 654.72 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid is sourced from PubChem (CID 165090224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).