(2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid

C30H34F2N2O5 — CID 155731021

About (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid

(2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid (PubChem CID 155731021) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol. Its IUPAC name is (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
• PubChem CID: 155731021
• Molecular Formula: C30H34F2N2O5
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
• SMILES: COc1cc(-c2cc(F)c(C(=O)Oc3cccc(C[C@@](C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)ccn1
• InChI: InChI=1S/C30H34F2N2O5/c1-18(2)34(19(3)4)17-22-13-25(26(31)15-24(22)21-10-11-33-27(14-21)38-6)28(35)39-23-9-7-8-20(12-23)16-30(5,32)29(36)37/h7-15,18-19H,16-17H2,1-6H3,(H,36,37)/t30-/m1/s1
• InChIKey: PYTCVYUGRPBEEU-SSEXGKCCSA-N
• XLogP: 6.09
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid (CID 155731021) is (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid is COc1cc(-c2cc(F)c(C(=O)Oc3cccc(C[C@@](C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)ccn1.

What is the InChIKey of (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?

The InChIKey is PYTCVYUGRPBEEU-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-18(2)34(19(3)4)17-22-13-25(26(31)15-24(22)21-10-11-33-27(14-21)38-6)28(35)39-23-9-7-8-20(12-23)16-30(5,32)29(36)37/h7-15,18-19H,16-17H2,1-6H3,(H,36,37)/t30-/m1/s1.

What are the key properties of (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?

(2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid has a molecular weight of 540.61 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid is sourced from PubChem (CID 155731021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).