4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H17ClFN3O3S — CID 134378665

IUPAC4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCCC1(O)CN(S(=O)c2ccc(Cl)cn2)C[C@@H]1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H17ClFN3O3S/c1-2-18(24)11-23(27(25)17-6-4-13(19)9-22-17)10-16(18)26-14-5-3-12(8-21)15(20)7-14/h3-7,9,16,24H,2,10-11H2,1H3/t16-,18?,27?/m0/s1
InChIKeyQJMJUMCKVBLSGK-IXOUKXACSA-N
MW409.87 g/mol
LogP2.67
Rot. Bonds5

About 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134378665) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID134378665
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCCC1(O)CN(S(=O)c2ccc(Cl)cn2)C[C@@H]1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H17ClFN3O3S/c1-2-18(24)11-23(27(25)17-6-4-13(19)9-22-17)10-16(18)26-14-5-3-12(8-21)15(20)7-14/h3-7,9,16,24H,2,10-11H2,1H3/t16-,18?,27?/m0/s1
InChIKeyQJMJUMCKVBLSGK-IXOUKXACSA-N
XLogP2.67
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
CID 156567178
4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378726
4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367668
4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile
CID 139325332
4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300620
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378320
4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
CID 156567173
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
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-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300776

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134378665) is 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CCC1(O)CN(S(=O)c2ccc(Cl)cn2)C[C@@H]1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is QJMJUMCKVBLSGK-IXOUKXACSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-2-18(24)11-23(27(25)17-6-4-13(19)9-22-17)10-16(18)26-14-5-3-12(8-21)15(20)7-14/h3-7,9,16,24H,2,10-11H2,1H3/t16-,18?,27?/m0/s1.
What are the key properties of 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 409.87 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).