(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid

C24H19ClF2N2O4 — CID 25166743

IUPAC(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C24H19ClF2N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyFPJDTUYZSJZOJL-AWEZNQCLSA-N
MW472.88 g/mol
LogP5.97
Rot. Bonds7

About (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid

(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid (PubChem CID 25166743) has the molecular formula C24H19ClF2N2O4 and a molecular weight of 472.88 g/mol. Its IUPAC name is (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
PubChem CID25166743
Molecular FormulaC24H19ClF2N2O4
Molecular Weight472.88 g/mol
Exact Mass472.10
IUPAC Name(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C24H19ClF2N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyFPJDTUYZSJZOJL-AWEZNQCLSA-N
XLogP5.97
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.88
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid (CID 25166743) is (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid is Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The InChIKey is FPJDTUYZSJZOJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
(2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid has a molecular weight of 472.88 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[3-(4-chlorophenoxy)-6-fluoro-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 25166743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).