4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile

C19H20N4O2S — CID 58211241

IUPAC4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCN4CCC[C@H]4C3)n2)cc1
InChIInChI=1S/C19H20N4O2S/c20-13-15-6-8-16(9-7-15)18-4-1-5-19(21-18)26(24,25)23-12-11-22-10-2-3-17(22)14-23/h1,4-9,17H,2-3,10-12,14H2/t17-/m0/s1
InChIKeyRYRKLFPLCHDNOF-KRWDZBQOSA-N
MW368.46 g/mol
LogP2.09
Rot. Bonds3

About 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile

4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile (PubChem CID 58211241) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile
PubChem CID58211241
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCN4CCC[C@H]4C3)n2)cc1
InChIInChI=1S/C19H20N4O2S/c20-13-15-6-8-16(9-7-15)18-4-1-5-19(21-18)26(24,25)23-12-11-22-10-2-3-17(22)14-23/h1,4-9,17H,2-3,10-12,14H2/t17-/m0/s1
InChIKeyRYRKLFPLCHDNOF-KRWDZBQOSA-N
XLogP2.09
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile (CID 58211241) is 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCN4CCC[C@H]4C3)n2)cc1.
What is the InChIKey of 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile?
The InChIKey is RYRKLFPLCHDNOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-13-15-6-8-16(9-7-15)18-4-1-5-19(21-18)26(24,25)23-12-11-22-10-2-3-17(22)14-23/h1,4-9,17H,2-3,10-12,14H2/t17-/m0/s1.
What are the key properties of 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile?
4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile has a molecular weight of 368.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58211241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).