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

C24H20ClFN2O4 — CID 25166738

IUPAC(2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C24H20ClFN2O4/c1-14-22(32-18-8-6-17(25)7-9-18)19-4-3-11-27-23(19)28(14)13-16-5-10-20(26)21(12-16)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyGZQQCXUDJSDGDP-HNNXBMFYSA-N
MW454.89 g/mol
LogP5.83
Rot. Bonds7

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

(2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid (PubChem CID 25166738) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
PubChem CID25166738
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name(2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C24H20ClFN2O4/c1-14-22(32-18-8-6-17(25)7-9-18)19-4-3-11-27-23(19)28(14)13-16-5-10-20(26)21(12-16)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyGZQQCXUDJSDGDP-HNNXBMFYSA-N
XLogP5.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid (CID 25166738) is (2S)-2-[5-[[3-(4-chlorophenoxy)-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)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid is Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The InChIKey is GZQQCXUDJSDGDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c1-14-22(32-18-8-6-17(25)7-9-18)19-4-3-11-27-23(19)28(14)13-16-5-10-20(26)21(12-16)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
(2S)-2-[5-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid has a molecular weight of 454.89 g/mol, XLogP of 5.83, 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)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 25166738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).