2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile

C19H20N4O2S — CID 154853603

IUPAC2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CN(S(=O)(=O)Cc4ccccc4)CC3C2)c1
InChIInChI=1S/C19H20N4O2S/c20-9-16-6-7-21-19(8-16)22-10-17-12-23(13-18(17)11-22)26(24,25)14-15-4-2-1-3-5-15/h1-8,17-18H,10-14H2
InChIKeyPUALTEUVAGVSOQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.85
Rot. Bonds4

About 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile

2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile (PubChem CID 154853603) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile
PubChem CID154853603
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CN(S(=O)(=O)Cc4ccccc4)CC3C2)c1
InChIInChI=1S/C19H20N4O2S/c20-9-16-6-7-21-19(8-16)22-10-17-12-23(13-18(17)11-22)26(24,25)14-15-4-2-1-3-5-15/h1-8,17-18H,10-14H2
InChIKeyPUALTEUVAGVSOQ-UHFFFAOYSA-N
XLogP1.85
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
CID 70785562
2-(3-hydroxyazetidin-1-yl)pyridine-4-carbonitrile
CID 63282526
2-[1-[(4-fluorophenyl)methylsulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252663
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425
2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56756919
2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
CID 164690924
2-(1,3-oxazolidin-3-yl)pyridine-4-carbonitrile
CID 151111745
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
CID 72862243
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 175733704

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile (CID 154853603) is 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile is N#Cc1ccnc(N2CC3CN(S(=O)(=O)Cc4ccccc4)CC3C2)c1.
What is the InChIKey of 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile?
The InChIKey is PUALTEUVAGVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-9-16-6-7-21-19(8-16)22-10-17-12-23(13-18(17)11-22)26(24,25)14-15-4-2-1-3-5-15/h1-8,17-18H,10-14H2.
What are the key properties of 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile?
2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile has a molecular weight of 368.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 154853603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).