3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid

C20H19FN4O5S — CID 153089248

IUPAC3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1
InChIInChI=1S/C20H19FN4O5S/c21-20(19(26)27)7-9-25(13-20)31(28,29)16-3-1-2-14(10-16)12-30-15-4-5-17(22-11-15)18-6-8-23-24-18/h1-6,8,10-11H,7,9,12-13H2,(H,23,24)(H,26,27)
InChIKeyVOVCNEFLUKNKCJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.24
Rot. Bonds7

About 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid

3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 153089248) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID153089248
Molecular FormulaC20H19FN4O5S
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1
InChIInChI=1S/C20H19FN4O5S/c21-20(19(26)27)7-9-25(13-20)31(28,29)16-3-1-2-14(10-16)12-30-15-4-5-17(22-11-15)18-6-8-23-24-18/h1-6,8,10-11H,7,9,12-13H2,(H,23,24)(H,26,27)
InChIKeyVOVCNEFLUKNKCJ-UHFFFAOYSA-N
XLogP2.24
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 153089248) is 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(S(=O)(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1.
What is the InChIKey of 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is VOVCNEFLUKNKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c21-20(19(26)27)7-9-25(13-20)31(28,29)16-3-1-2-14(10-16)12-30-15-4-5-17(22-11-15)18-6-8-23-24-18/h1-6,8,10-11H,7,9,12-13H2,(H,23,24)(H,26,27).
What are the key properties of 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 153089248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).