4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H14ClF4N3O5S — CID 139300740

IUPAC4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)nc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H14ClF4N3O5S/c19-16-13(3-4-14(25-16)18(21,22)23)32(29,30)26-7-15(17(28,8-26)9-27)31-11-2-1-10(6-24)12(20)5-11/h1-5,15,27-28H,7-9H2/t15-,17+/m0/s1
InChIKeyUPQIVFUHQOZMPS-DOTOQJQBSA-N
MW495.84 g/mol
LogP1.94
Rot. Bonds5

About 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300740) has the molecular formula C18H14ClF4N3O5S and a molecular weight of 495.84 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300740
Molecular FormulaC18H14ClF4N3O5S
Molecular Weight495.84 g/mol
Exact Mass495.03
IUPAC Name4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)nc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H14ClF4N3O5S/c19-16-13(3-4-14(25-16)18(21,22)23)32(29,30)26-7-15(17(28,8-26)9-27)31-11-2-1-10(6-24)12(20)5-11/h1-5,15,27-28H,7-9H2/t15-,17+/m0/s1
InChIKeyUPQIVFUHQOZMPS-DOTOQJQBSA-N
XLogP1.94
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300776
5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378320
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378882
4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300684

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300740) is 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)nc3Cl)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is UPQIVFUHQOZMPS-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H14ClF4N3O5S/c19-16-13(3-4-14(25-16)18(21,22)23)32(29,30)26-7-15(17(28,8-26)9-27)31-11-2-1-10(6-24)12(20)5-11/h1-5,15,27-28H,7-9H2/t15-,17+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 495.84 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).