methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate

C26H24F4INO6 — CID 90372402

IUPACmethyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(I)c(O[C@@H](CO)c2ccc(-c3cc(OC)ccc3F)nc2C(F)(F)F)c1
InChIInChI=1S/C26H24F4INO6/c1-13(25(35)37-3)23(34)14-4-8-19(31)21(10-14)38-22(12-33)16-6-9-20(32-24(16)26(28,29)30)17-11-15(36-2)5-7-18(17)27/h4-11,13,22-23,33-34H,12H2,1-3H3/t13-,22-,23+/m0/s1
InChIKeyQGKRFWHXMUZRPY-IXHHGASFSA-N
MW649.38 g/mol
LogP5.47
Rot. Bonds9

About methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate

methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate (PubChem CID 90372402) has the molecular formula C26H24F4INO6 and a molecular weight of 649.38 g/mol. Its IUPAC name is methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate
PubChem CID90372402
Molecular FormulaC26H24F4INO6
Molecular Weight649.38 g/mol
Exact Mass649.06
IUPAC Namemethyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(I)c(O[C@@H](CO)c2ccc(-c3cc(OC)ccc3F)nc2C(F)(F)F)c1
InChIInChI=1S/C26H24F4INO6/c1-13(25(35)37-3)23(34)14-4-8-19(31)21(10-14)38-22(12-33)16-6-9-20(32-24(16)26(28,29)30)17-11-15(36-2)5-7-18(17)27/h4-11,13,22-23,33-34H,12H2,1-3H3/t13-,22-,23+/m0/s1
InChIKeyQGKRFWHXMUZRPY-IXHHGASFSA-N
XLogP5.47
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.38
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate (CID 90372402) is methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)c1ccc(I)c(O[C@@H](CO)c2ccc(-c3cc(OC)ccc3F)nc2C(F)(F)F)c1.
What is the InChIKey of methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is QGKRFWHXMUZRPY-IXHHGASFSA-N. The full InChI is InChI=1S/C26H24F4INO6/c1-13(25(35)37-3)23(34)14-4-8-19(31)21(10-14)38-22(12-33)16-6-9-20(32-24(16)26(28,29)30)17-11-15(36-2)5-7-18(17)27/h4-11,13,22-23,33-34H,12H2,1-3H3/t13-,22-,23+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate?
methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 649.38 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[3-[(1R)-1-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-hydroxyethoxy]-4-iodophenyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 90372402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).