2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid

C17H13F3N2O3 — CID 141173572

IUPAC2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESO=C(O)C(O)(c1cn(Cc2ccccc2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16(25,15(23)24)13-10-22(9-11-5-2-1-3-6-11)14-12(13)7-4-8-21-14/h1-8,10,25H,9H2,(H,23,24)
InChIKeyFEXRGJAKAYWSPV-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.92
Rot. Bonds4

About 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid

2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 141173572) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID141173572
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESO=C(O)C(O)(c1cn(Cc2ccccc2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16(25,15(23)24)13-10-22(9-11-5-2-1-3-6-11)14-12(13)7-4-8-21-14/h1-8,10,25H,9H2,(H,23,24)
InChIKeyFEXRGJAKAYWSPV-UHFFFAOYSA-N
XLogP2.92
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 141173572) is 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid is O=C(O)C(O)(c1cn(Cc2ccccc2)c2ncccc12)C(F)(F)F.
What is the InChIKey of 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is FEXRGJAKAYWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)16(25,15(23)24)13-10-22(9-11-5-2-1-3-6-11)14-12(13)7-4-8-21-14/h1-8,10,25H,9H2,(H,23,24).
What are the key properties of 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 350.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 141173572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).