2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid

C16H14FN3O5S — CID 167928831

IUPAC2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1c[nH]c2ncccc12)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5S/c17-10-3-5-11(6-4-10)25-13(16(21)22)8-20-26(23,24)14-9-19-15-12(14)2-1-7-18-15/h1-7,9,13,20H,8H2,(H,18,19)(H,21,22)
InChIKeyOMYUDXBSLKCRCN-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.51
Rot. Bonds7

About 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid

2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid (PubChem CID 167928831) has the molecular formula C16H14FN3O5S and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid
PubChem CID167928831
Molecular FormulaC16H14FN3O5S
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC Name2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1c[nH]c2ncccc12)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5S/c17-10-3-5-11(6-4-10)25-13(16(21)22)8-20-26(23,24)14-9-19-15-12(14)2-1-7-18-15/h1-7,9,13,20H,8H2,(H,18,19)(H,21,22)
InChIKeyOMYUDXBSLKCRCN-UHFFFAOYSA-N
XLogP1.51
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 61169045
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 104934882
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 115455381
N-(2-amino-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 115303409
N-[3-(methylamino)propyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide;hydrochloride
CID 119964781
N-(3-aminobutyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 55169893
N-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 60560681
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 96549725
N-(3-fluoro-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 53173972
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 79531355
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
N-[2-(3-fluorophenoxy)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 56790971

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid (CID 167928831) is 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid is O=C(O)C(CNS(=O)(=O)c1c[nH]c2ncccc12)Oc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid?
The InChIKey is OMYUDXBSLKCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S/c17-10-3-5-11(6-4-10)25-13(16(21)22)8-20-26(23,24)14-9-19-15-12(14)2-1-7-18-15/h1-7,9,13,20H,8H2,(H,18,19)(H,21,22).
What are the key properties of 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid?
2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid has a molecular weight of 379.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 167928831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).