3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

C16H14FN3O3S — CID 129350720

IUPAC3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-12-5-3-11(4-6-12)15-8-13(21)10-20(15)24(22,23)16-2-1-7-19-14(16)9-18/h1-7,13,15,21H,8,10H2/t13-,15-/m0/s1
InChIKeyUSBWOHLCMOEKFI-ZFWWWQNUSA-N
MW347.37 g/mol
LogP1.59
Rot. Bonds3

About 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (PubChem CID 129350720) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
PubChem CID129350720
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-12-5-3-11(4-6-12)15-8-13(21)10-20(15)24(22,23)16-2-1-7-19-14(16)9-18/h1-7,13,15,21H,8,10H2/t13-,15-/m0/s1
InChIKeyUSBWOHLCMOEKFI-ZFWWWQNUSA-N
XLogP1.59
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106593338
5-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350401
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 129447230
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722086
1-(2,5-dimethylfuran-3-yl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 128963851
3-(2-cyanopyrrolidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595218
3-(3,4-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106546645
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722421
3-(4-acetylpiperazin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106545073
(3S,5S)-5-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrolidin-3-ol
CID 100664418
3-(2,6-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595489

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The IUPAC name of 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (CID 129350720) is 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The InChIKey is USBWOHLCMOEKFI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c17-12-5-3-11(4-6-12)15-8-13(21)10-20(15)24(22,23)16-2-1-7-19-14(16)9-18/h1-7,13,15,21H,8,10H2/t13-,15-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 129350720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).