methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate

C26H24F2N2O5 — CID 169264716

IUPACmethyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1c1cc(-c2cc(C)c(F)cc2F)nc([C@@](O)(CO)c2ccccc2)c1
InChIInChI=1S/C26H24F2N2O5/c1-15-10-18(20(28)13-19(15)27)21-11-17(30-22(25(33)35-2)8-9-24(30)32)12-23(29-21)26(34,14-31)16-6-4-3-5-7-16/h3-7,10-13,22,31,34H,8-9,14H2,1-2H3/t22?,26-/m1/s1
InChIKeyGQWGXXFPAQJJKZ-ZWAGFTRDSA-N
MW482.48 g/mol
LogP3.23
Rot. Bonds6

About methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate

methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 169264716) has the molecular formula C26H24F2N2O5 and a molecular weight of 482.48 g/mol. Its IUPAC name is methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID169264716
Molecular FormulaC26H24F2N2O5
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Namemethyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1c1cc(-c2cc(C)c(F)cc2F)nc([C@@](O)(CO)c2ccccc2)c1
InChIInChI=1S/C26H24F2N2O5/c1-15-10-18(20(28)13-19(15)27)21-11-17(30-22(25(33)35-2)8-9-24(30)32)12-23(29-21)26(34,14-31)16-6-4-3-5-7-16/h3-7,10-13,22,31,34H,8-9,14H2,1-2H3/t22?,26-/m1/s1
InChIKeyGQWGXXFPAQJJKZ-ZWAGFTRDSA-N
XLogP3.23
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate (CID 169264716) is methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1c1cc(-c2cc(C)c(F)cc2F)nc([C@@](O)(CO)c2ccccc2)c1.
What is the InChIKey of methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GQWGXXFPAQJJKZ-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H24F2N2O5/c1-15-10-18(20(28)13-19(15)27)21-11-17(30-22(25(33)35-2)8-9-24(30)32)12-23(29-21)26(34,14-31)16-6-4-3-5-7-16/h3-7,10-13,22,31,34H,8-9,14H2,1-2H3/t22?,26-/m1/s1.
What are the key properties of methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-difluoro-5-methylphenyl)-6-[(1R)-1,2-dihydroxy-1-phenylethyl]-4-pyridinyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 169264716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).