3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile

C21H25N3O4S — CID 172620678

IUPAC3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(C[C@H](O)c2cccc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H25N3O4S/c1-15-11-24(13-20(25)17-5-3-4-16(8-17)9-22)12-18(15)14-28-19-6-7-21(23-10-19)29(2,26)27/h3-8,10,15,18,20,25H,11-14H2,1-2H3/t15-,18+,20+/m1/s1
InChIKeyQSUKEGBRIRYJBG-BPAFIMBUSA-N
MW415.52 g/mol
LogP2.04
Rot. Bonds7

About 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile

3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 172620678) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID172620678
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(C[C@H](O)c2cccc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H25N3O4S/c1-15-11-24(13-20(25)17-5-3-4-16(8-17)9-22)12-18(15)14-28-19-6-7-21(23-10-19)29(2,26)27/h3-8,10,15,18,20,25H,11-14H2,1-2H3/t15-,18+,20+/m1/s1
InChIKeyQSUKEGBRIRYJBG-BPAFIMBUSA-N
XLogP2.04
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 164906201
3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 170958114
3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 170958098
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721423
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile (CID 172620678) is 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile is C[C@@H]1CN(C[C@H](O)c2cccc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is QSUKEGBRIRYJBG-BPAFIMBUSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-11-24(13-20(25)17-5-3-4-16(8-17)9-22)12-18(15)14-28-19-6-7-21(23-10-19)29(2,26)27/h3-8,10,15,18,20,25H,11-14H2,1-2H3/t15-,18+,20+/m1/s1.
What are the key properties of 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 172620678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).