4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C21H23ClFN3O4S — CID 134378726

IUPAC4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCC(C)CC[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cn2)CC1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-14(2)7-8-21(27)13-26(31(28,29)20-6-4-16(22)11-25-20)12-19(21)30-17-5-3-15(10-24)18(23)9-17/h3-6,9,11,14,19,27H,7-8,12-13H2,1-2H3/t19?,21-/m0/s1
InChIKeyIKNIHRHDPXIGDR-QWAKEFERSA-N
MW467.95 g/mol
LogP3.36
Rot. Bonds7

About 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134378726) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID134378726
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC Name4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCC(C)CC[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cn2)CC1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-14(2)7-8-21(27)13-26(31(28,29)20-6-4-16(22)11-25-20)12-19(21)30-17-5-3-15(10-24)18(23)9-17/h3-6,9,11,14,19,27H,7-8,12-13H2,1-2H3/t19?,21-/m0/s1
InChIKeyIKNIHRHDPXIGDR-QWAKEFERSA-N
XLogP3.36
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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,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-[(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,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,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300778
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-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
CID 134378340
4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300684
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134378726) is 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CC(C)CC[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cn2)CC1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is IKNIHRHDPXIGDR-QWAKEFERSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c1-14(2)7-8-21(27)13-26(31(28,29)20-6-4-16(22)11-25-20)12-19(21)30-17-5-3-15(10-24)18(23)9-17/h3-6,9,11,14,19,27H,7-8,12-13H2,1-2H3/t19?,21-/m0/s1.
What are the key properties of 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 467.95 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).